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

C29H22ClN5O2S — CID 155756926

IUPAC4-[[(1S)-1-[4-chloro-8-(4-methylthiophen-2-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
SMILESCc1csc(-c2cccc3c(Cl)c([C@H](C)Nc4ncnc5[nH]ccc(=O)c45)n(-c4ccccc4)c(=O)c23)c1
InChIInChI=1S/C29H22ClN5O2S/c1-16-13-22(38-14-16)19-9-6-10-20-23(19)29(37)35(18-7-4-3-5-8-18)26(25(20)30)17(2)34-28-24-21(36)11-12-31-27(24)32-15-33-28/h3-15,17H,1-2H3,(H2,31,32,33,34,36)/t17-/m0/s1
InChIKeyDCCQWWIZHIVWLA-KRWDZBQOSA-N
MW540.05 g/mol
LogP6.49
Rot. Bonds5

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

4-[[(1S)-1-[4-chloro-8-(4-methylthiophen-2-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one (PubChem CID 155756926) has the molecular formula C29H22ClN5O2S and a molecular weight of 540.05 g/mol. Its IUPAC name is 4-[[(1S)-1-[4-chloro-8-(4-methylthiophen-2-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-[[(1S)-1-[4-chloro-8-(4-methylthiophen-2-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
PubChem CID155756926
Molecular FormulaC29H22ClN5O2S
Molecular Weight540.05 g/mol
Exact Mass539.12
IUPAC Name4-[[(1S)-1-[4-chloro-8-(4-methylthiophen-2-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
SMILESCc1csc(-c2cccc3c(Cl)c([C@H](C)Nc4ncnc5[nH]ccc(=O)c45)n(-c4ccccc4)c(=O)c23)c1
InChIInChI=1S/C29H22ClN5O2S/c1-16-13-22(38-14-16)19-9-6-10-20-23(19)29(37)35(18-7-4-3-5-8-18)26(25(20)30)17(2)34-28-24-21(36)11-12-31-27(24)32-15-33-28/h3-15,17H,1-2H3,(H2,31,32,33,34,36)/t17-/m0/s1
InChIKeyDCCQWWIZHIVWLA-KRWDZBQOSA-N
XLogP6.49
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.05
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-[4-chloro-8-(4-methylthiophen-2-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one?
The IUPAC name of 4-[[(1S)-1-[4-chloro-8-(4-methylthiophen-2-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one (CID 155756926) is 4-[[(1S)-1-[4-chloro-8-(4-methylthiophen-2-yl)-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-[4-chloro-8-(4-methylthiophen-2-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one?
The canonical SMILES for 4-[[(1S)-1-[4-chloro-8-(4-methylthiophen-2-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one is Cc1csc(-c2cccc3c(Cl)c([C@H](C)Nc4ncnc5[nH]ccc(=O)c45)n(-c4ccccc4)c(=O)c23)c1.
What is the InChIKey of 4-[[(1S)-1-[4-chloro-8-(4-methylthiophen-2-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one?
The InChIKey is DCCQWWIZHIVWLA-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H22ClN5O2S/c1-16-13-22(38-14-16)19-9-6-10-20-23(19)29(37)35(18-7-4-3-5-8-18)26(25(20)30)17(2)34-28-24-21(36)11-12-31-27(24)32-15-33-28/h3-15,17H,1-2H3,(H2,31,32,33,34,36)/t17-/m0/s1.
What are the key properties of 4-[[(1S)-1-[4-chloro-8-(4-methylthiophen-2-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one?
4-[[(1S)-1-[4-chloro-8-(4-methylthiophen-2-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one has a molecular weight of 540.05 g/mol, XLogP of 6.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-[4-chloro-8-(4-methylthiophen-2-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one is sourced from PubChem (CID 155756926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).