4-[[(1S)-1-(8-anilino-4-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one

C30H23ClN6O2 — CID 155756565

IUPAC4-[[(1S)-1-(8-anilino-4-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
SMILESC[C@H](Nc1ncnc2[nH]ccc(=O)c12)c1c(Cl)c2cccc(Nc3ccccc3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C30H23ClN6O2/c1-18(35-29-25-23(38)15-16-32-28(25)33-17-34-29)27-26(31)21-13-8-14-22(36-19-9-4-2-5-10-19)24(21)30(39)37(27)20-11-6-3-7-12-20/h2-18,36H,1H3,(H2,32,33,34,35,38)/t18-/m0/s1
InChIKeyJZQZULCBHLCXIT-SFHVURJKSA-N
MW535.01 g/mol
LogP6.19
Rot. Bonds6

About 4-[[(1S)-1-(8-anilino-4-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one

4-[[(1S)-1-(8-anilino-4-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one (PubChem CID 155756565) has the molecular formula C30H23ClN6O2 and a molecular weight of 535.01 g/mol. Its IUPAC name is 4-[[(1S)-1-(8-anilino-4-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-[[(1S)-1-(8-anilino-4-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
PubChem CID155756565
Molecular FormulaC30H23ClN6O2
Molecular Weight535.01 g/mol
Exact Mass534.16
IUPAC Name4-[[(1S)-1-(8-anilino-4-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
SMILESC[C@H](Nc1ncnc2[nH]ccc(=O)c12)c1c(Cl)c2cccc(Nc3ccccc3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C30H23ClN6O2/c1-18(35-29-25-23(38)15-16-32-28(25)33-17-34-29)27-26(31)21-13-8-14-22(36-19-9-4-2-5-10-19)24(21)30(39)37(27)20-11-6-3-7-12-20/h2-18,36H,1H3,(H2,32,33,34,35,38)/t18-/m0/s1
InChIKeyJZQZULCBHLCXIT-SFHVURJKSA-N
XLogP6.19
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.01
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[(1S)-1-(8-anilino-4-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-(8-anilino-4-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one?
The IUPAC name of 4-[[(1S)-1-(8-anilino-4-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one (CID 155756565) is 4-[[(1S)-1-(8-anilino-4-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one.
What is the SMILES notation for 4-[[(1S)-1-(8-anilino-4-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one?
The canonical SMILES for 4-[[(1S)-1-(8-anilino-4-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one is C[C@H](Nc1ncnc2[nH]ccc(=O)c12)c1c(Cl)c2cccc(Nc3ccccc3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 4-[[(1S)-1-(8-anilino-4-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one?
The InChIKey is JZQZULCBHLCXIT-SFHVURJKSA-N. The full InChI is InChI=1S/C30H23ClN6O2/c1-18(35-29-25-23(38)15-16-32-28(25)33-17-34-29)27-26(31)21-13-8-14-22(36-19-9-4-2-5-10-19)24(21)30(39)37(27)20-11-6-3-7-12-20/h2-18,36H,1H3,(H2,32,33,34,35,38)/t18-/m0/s1.
What are the key properties of 4-[[(1S)-1-(8-anilino-4-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one?
4-[[(1S)-1-(8-anilino-4-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one has a molecular weight of 535.01 g/mol, XLogP of 6.19, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-(8-anilino-4-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one is sourced from PubChem (CID 155756565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).