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Gartisertib

CAT: 0127-BUP17969-05Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP17969-05Size:100 mg
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CAS Number
1613191-99-3
Synonyms
VRT1228692 , VX-803 , ATR inhibitor 2 , VX 03 , M 4344 , M4344
Purity
=98%
Smiles
O=C(NC=1C=NC=C(F)C1N2CCC(C(=O)N3CCN(CC3)C4COC4)CC2)C=5C(=NN6C=C(F)C=NC56)N

Chemical Information

Gartisertib

Gartisertib is a member of the class of pyrazolopyrimidines that is pyrazolo[1,5-a]pyrimidine substituted by amino, N-[5-fluoro-4-(4-{[4-(oxetan-3-yl)piperazin-1-yl]carbonyl}piperidin-1-yl)pyridin-3-yl]aminoacyl, and fluoro groups at positions 2, 3 and 6, respectively. It is an inhibitor of ataxia telangiectasia and Rad3 related (ATR) kinase that exhibits antineoplastic activity. It has a role as an antineoplastic agent, an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor and an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a secondary carboxamide, a member of pyridines, an aromatic amine, an organofluorine compound, a pyrazolopyrimidine, a member of oxetanes, a N-acylpiperazine, a piperidinecarboxamide and a primary amino compound.

CAS Number1613191-99-3
PubChem CID86720912
IUPAC Name2-amino-6-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
Molecular FormulaC25H29F2N9O3
Molecular Weight541.6
XLogP0.1
Topological Polar Surface Area134
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Heavy Atom Count39
Formal Charge0
Complexity885
SMILES
C1CN(CCC1C(=O)N2CCN(CC2)C3COC3)C4=C(C=NC=C4NC(=O)C5=C6N=CC(=CN6N=C5N)F)F
InChI
InChI=1S/C25H29F2N9O3/c26-16-9-30-23-20(22(28)32-36(23)12-16)24(37)31-19-11-29-10-18(27)21(19)34-3-1-15(2-4-34)25(38)35-7-5-33(6-8-35)17-13-39-14-17/h9-12,15,17H,1-8,13-14H2,(H2,28,32)(H,31,37)
InChIKey
QAYHKBLKSXWOEO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Gartisertib
CAS: 1613191-99-3
CID: 86720912
Formula: C25H29F2N9O3
MW: 541.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight541.6
XLogP30.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Exact Mass541.23614215
Monoisotopic Mass541.23614215
Topological Polar Surface Area134 Ų
Heavy Atom Count39
Formal Charge0
Complexity885
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-136270-01Gartisertib

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