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Itacnosertib

CAT: 0127-BUP21076-06Size: 200 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP21076-06Size:200 mg
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CAS Number
1628870-27-8
Synonyms
TP0184 | TP-0184
Purity
=98%
Smiles
N=1C=CC(=NC1NC2=CC=C(C(OC)=C2)N3CCN(C)CC3)NC=4C=CC=NC4C5=NC=CC=C5

Chemical Information

Itacnosertib

Itacnosertib is a small molecule drug. The usage of the INN stem '-sertib' in the name indicates that Itacnosertib is a serine/threonine kinase inhibitor. Itacnosertib has a monoisotopic molecular weight of 468.24 Da.

CAS Number1628870-27-8
PubChem CID86290265
IUPAC Name2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-pyridin-2-yl-3-pyridinyl)pyrimidine-2,4-diamine
Molecular FormulaC26H28N8O
Molecular Weight468.6
XLogP3.4
Topological Polar Surface Area91.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Heavy Atom Count35
Formal Charge0
Complexity632
SMILES
CN1CCN(CC1)C2=C(C=C(C=C2)NC3=NC=CC(=N3)NC4=C(N=CC=C4)C5=CC=CC=N5)OC
InChI
InChI=1S/C26H28N8O/c1-33-14-16-34(17-15-33)22-9-8-19(18-23(22)35-2)30-26-29-13-10-24(32-26)31-21-7-5-12-28-25(21)20-6-3-4-11-27-20/h3-13,18H,14-17H2,1-2H3,(H2,29,30,31,32)
InChIKey
XSQKEVGTZSBVBR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Itacnosertib
CAS: 1628870-27-8
CID: 86290265
Formula: C26H28N8O
MW: 468.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight468.6
XLogP33.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass468.23860755
Monoisotopic Mass468.23860755
Topological Polar Surface Area91.3 Ų
Heavy Atom Count35
Formal Charge0
Complexity632
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
BA4911-1Itacnosertib
E1732-25mgItacnosertib (TP-0184)
T84696-01Itacnosertib (hydrocholide)
HY-109179A-01Itacnosertib (hydrochloride)

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