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

C28H20ClN7O2 — CID 155756817

IUPAC4-[[(1S)-1-(4-chloro-1-oxo-2-phenyl-8-pyrimidin-2-ylisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
SMILESC[C@H](Nc1ncnc2[nH]ccc(=O)c12)c1c(Cl)c2cccc(-c3ncccn3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C28H20ClN7O2/c1-16(35-27-22-20(37)11-14-32-26(22)33-15-34-27)24-23(29)18-9-5-10-19(25-30-12-6-13-31-25)21(18)28(38)36(24)17-7-3-2-4-8-17/h2-16H,1H3,(H2,32,33,34,35,37)/t16-/m0/s1
InChIKeyHJFUHFMOMSQXOE-INIZCTEOSA-N
MW521.97 g/mol
LogP4.91
Rot. Bonds5

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

4-[[(1S)-1-(4-chloro-1-oxo-2-phenyl-8-pyrimidin-2-ylisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one (PubChem CID 155756817) has the molecular formula C28H20ClN7O2 and a molecular weight of 521.97 g/mol. Its IUPAC name is 4-[[(1S)-1-(4-chloro-1-oxo-2-phenyl-8-pyrimidin-2-ylisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-[[(1S)-1-(4-chloro-1-oxo-2-phenyl-8-pyrimidin-2-ylisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
PubChem CID155756817
Molecular FormulaC28H20ClN7O2
Molecular Weight521.97 g/mol
Exact Mass521.14
IUPAC Name4-[[(1S)-1-(4-chloro-1-oxo-2-phenyl-8-pyrimidin-2-ylisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
SMILESC[C@H](Nc1ncnc2[nH]ccc(=O)c12)c1c(Cl)c2cccc(-c3ncccn3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C28H20ClN7O2/c1-16(35-27-22-20(37)11-14-32-26(22)33-15-34-27)24-23(29)18-9-5-10-19(25-30-12-6-13-31-25)21(18)28(38)36(24)17-7-3-2-4-8-17/h2-16H,1H3,(H2,32,33,34,35,37)/t16-/m0/s1
InChIKeyHJFUHFMOMSQXOE-INIZCTEOSA-N
XLogP4.91
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.97
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

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
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
4-[[(1S)-1-[4-chloro-8-[5-[(2-methylpropan-2-yl)oxy]pyrazin-2-yl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
CID 155756793
4-[[(1S)-1-[8-(6-tert-butyl-3-pyridinyl)-4-chloro-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
CID 155756693
4-[[(1S)-1-[4-chloro-1-oxo-2-phenyl-8-[2-(2-propoxypropan-2-yl)pyrimidin-5-yl]isoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
CID 155756653
4-[[(1S)-1-(4-chloro-1-oxo-2-phenyl-8-pyridin-4-yloxyisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
CID 155756617
4-[[(1S)-1-[4-chloro-1-oxo-2-phenyl-8-([1,2,4]triazolo[1,5-a]pyridin-6-yl)isoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
CID 155756767
4-[[(1S)-1-[8-(2,1,3-benzoxadiazol-5-yl)-4-chloro-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
CID 155756844
4-[[(1S)-1-[8-(1,3-benzodioxol-5-yl)-4-chloro-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
CID 155756671
4-[[(1S)-1-(4,8-dichloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one;8H-pyrido[2,3-d]pyrimidin-5-one
CID 157297658
4-[[(1S)-1-[4-chloro-8-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
CID 155756724
4-[[(1S)-1-[4-chloro-1-oxo-2-phenyl-8-[6-(trifluoromethoxy)-3-pyridinyl]isoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
CID 155756761

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-(4-chloro-1-oxo-2-phenyl-8-pyrimidin-2-ylisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one?
The IUPAC name of 4-[[(1S)-1-(4-chloro-1-oxo-2-phenyl-8-pyrimidin-2-ylisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one (CID 155756817) is 4-[[(1S)-1-(4-chloro-1-oxo-2-phenyl-8-pyrimidin-2-ylisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one.
What is the SMILES notation for 4-[[(1S)-1-(4-chloro-1-oxo-2-phenyl-8-pyrimidin-2-ylisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one?
The canonical SMILES for 4-[[(1S)-1-(4-chloro-1-oxo-2-phenyl-8-pyrimidin-2-ylisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one is C[C@H](Nc1ncnc2[nH]ccc(=O)c12)c1c(Cl)c2cccc(-c3ncccn3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 4-[[(1S)-1-(4-chloro-1-oxo-2-phenyl-8-pyrimidin-2-ylisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one?
The InChIKey is HJFUHFMOMSQXOE-INIZCTEOSA-N. The full InChI is InChI=1S/C28H20ClN7O2/c1-16(35-27-22-20(37)11-14-32-26(22)33-15-34-27)24-23(29)18-9-5-10-19(25-30-12-6-13-31-25)21(18)28(38)36(24)17-7-3-2-4-8-17/h2-16H,1H3,(H2,32,33,34,35,37)/t16-/m0/s1.
What are the key properties of 4-[[(1S)-1-(4-chloro-1-oxo-2-phenyl-8-pyrimidin-2-ylisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one?
4-[[(1S)-1-(4-chloro-1-oxo-2-phenyl-8-pyrimidin-2-ylisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one has a molecular weight of 521.97 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-(4-chloro-1-oxo-2-phenyl-8-pyrimidin-2-ylisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one is sourced from PubChem (CID 155756817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).