4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-carbonitrile

C25H17ClN6O2 — CID 134427680

IUPAC4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESCC(Nc1ncnc2[nH]cc(C#N)c(=O)c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C25H17ClN6O2/c1-14(31-24-21-22(33)16(11-27)12-28-23(21)29-13-30-24)19-10-15-6-5-9-18(26)20(15)25(34)32(19)17-7-3-2-4-8-17/h2-10,12-14H,1H3,(H2,28,29,30,31,33)
InChIKeyKSVCDJHCMYATJY-UHFFFAOYSA-N
MW468.90 g/mol
LogP4.32
Rot. Bonds4

About 4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-carbonitrile

4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 134427680) has the molecular formula C25H17ClN6O2 and a molecular weight of 468.90 g/mol. Its IUPAC name is 4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-carbonitrile
PubChem CID134427680
Molecular FormulaC25H17ClN6O2
Molecular Weight468.90 g/mol
Exact Mass468.11
IUPAC Name4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESCC(Nc1ncnc2[nH]cc(C#N)c(=O)c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C25H17ClN6O2/c1-14(31-24-21-22(33)16(11-27)12-28-23(21)29-13-30-24)19-10-15-6-5-9-18(26)20(15)25(34)32(19)17-7-3-2-4-8-17/h2-10,12-14H,1H3,(H2,28,29,30,31,33)
InChIKeyKSVCDJHCMYATJY-UHFFFAOYSA-N
XLogP4.32
TPSA116.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.90
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-6-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 71274081
8-chloro-2-phenyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one
CID 123264128
8-chloro-3-[(1S)-1-[(3-chloro-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 159589490
2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-6-methyl-8H-pyrido[2,3-d]pyrimidin-5-one
CID 134427672
4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-5-oxo-8H-quinazoline-6-carbonitrile
CID 134427675
3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane
CID 162094545
2-amino-4-[1-[8-chloro-2-(4-cyanophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 78047137
8-chloro-3-[(1S)-1-[(9-methylpurin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one
CID 70351065
8-chloro-3-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)ethyl]-2-phenylisoquinolin-1-one
CID 70351055
2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-8H-pyrido[2,3-d]pyrimidin-5-one
CID 134427662
2-amino-4-[[(1S)-1-(8-ethynyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 71505693
4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-2-methyl-6H-pyrimido[4,5-d]pyrimidin-5-one
CID 137294814

Frequently Asked Questions

What is the IUPAC name of 4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of 4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-carbonitrile (CID 134427680) is 4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-carbonitrile is CC(Nc1ncnc2[nH]cc(C#N)c(=O)c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is KSVCDJHCMYATJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClN6O2/c1-14(31-24-21-22(33)16(11-27)12-28-23(21)29-13-30-24)19-10-15-6-5-9-18(26)20(15)25(34)32(19)17-7-3-2-4-8-17/h2-10,12-14H,1H3,(H2,28,29,30,31,33).
What are the key properties of 4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-carbonitrile?
4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 468.90 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 134427680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).