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Atr inhibitor 2

CAT: 0926-NPC19199-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-NPC19199-01Size:10 mg
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CAS Number
1613191-99-3
MDL Number
MFCD31803930
Smiles
C1CN (CCC1C (=O) N2CCN (CC2) C3COC3) C4=C (C=NC=C4NC (=O) C5=C6N=CC (=CN6N=C5N) F) F
Molecular Formula
C25H29F2N9O3
Molecular Weight
541.6 g/mol
Controlled
No

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
Loading 3D structure...
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

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