2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-6-methyl-8H-pyrido[2,3-d]pyrimidin-5-one

C25H21ClN6O2 — CID 134427672

IUPAC2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-6-methyl-8H-pyrido[2,3-d]pyrimidin-5-one
SMILESCc1c[nH]c2nc(N)nc(NC(C)c3cc4cccc(Cl)c4c(=O)n3-c3ccccc3)c2c1=O
InChIInChI=1S/C25H21ClN6O2/c1-13-12-28-22-20(21(13)33)23(31-25(27)30-22)29-14(2)18-11-15-7-6-10-17(26)19(15)24(34)32(18)16-8-4-3-5-9-16/h3-12,14H,1-2H3,(H4,27,28,29,30,31,33)
InChIKeyLUGWAPGDAFUVQD-UHFFFAOYSA-N
MW472.94 g/mol
LogP4.34
Rot. Bonds4

About 2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-6-methyl-8H-pyrido[2,3-d]pyrimidin-5-one

2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-6-methyl-8H-pyrido[2,3-d]pyrimidin-5-one (PubChem CID 134427672) has the molecular formula C25H21ClN6O2 and a molecular weight of 472.94 g/mol. Its IUPAC name is 2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-6-methyl-8H-pyrido[2,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-6-methyl-8H-pyrido[2,3-d]pyrimidin-5-one
PubChem CID134427672
Molecular FormulaC25H21ClN6O2
Molecular Weight472.94 g/mol
Exact Mass472.14
IUPAC Name2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-6-methyl-8H-pyrido[2,3-d]pyrimidin-5-one
SMILESCc1c[nH]c2nc(N)nc(NC(C)c3cc4cccc(Cl)c4c(=O)n3-c3ccccc3)c2c1=O
InChIInChI=1S/C25H21ClN6O2/c1-13-12-28-22-20(21(13)33)23(31-25(27)30-22)29-14(2)18-11-15-7-6-10-17(26)19(15)24(34)32(18)16-8-4-3-5-9-16/h3-12,14H,1-2H3,(H4,27,28,29,30,31,33)
InChIKeyLUGWAPGDAFUVQD-UHFFFAOYSA-N
XLogP4.34
TPSA118.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.94
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-8H-pyrido[2,3-d]pyrimidin-5-one
CID 134427662
8-chloro-3-[(1S)-1-[(2,6-diaminopyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one
CID 58008991
4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-carbonitrile
CID 134427680
8-chloro-2-phenyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one
CID 123264128
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
3-[2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]pyrimidin-5-yl]benzenesulfonamide
CID 78060313
3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane
CID 162094545
3-[2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]pyrimidin-5-yl]benzaldehyde
CID 123656456
3-[1-[[2-amino-5-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
CID 78060326
4-amino-6-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 71274081
8-chloro-3-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)ethyl]-2-phenylisoquinolin-1-one
CID 70351055
3-[(1S)-1-[(4-amino-2-pyridinyl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
CID 71273660

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-6-methyl-8H-pyrido[2,3-d]pyrimidin-5-one?
The IUPAC name of 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) is 2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-6-methyl-8H-pyrido[2,3-d]pyrimidin-5-one.
What is the SMILES notation for 2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-6-methyl-8H-pyrido[2,3-d]pyrimidin-5-one?
The canonical SMILES for 2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-6-methyl-8H-pyrido[2,3-d]pyrimidin-5-one is Cc1c[nH]c2nc(N)nc(NC(C)c3cc4cccc(Cl)c4c(=O)n3-c3ccccc3)c2c1=O.
What is the InChIKey of 2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-6-methyl-8H-pyrido[2,3-d]pyrimidin-5-one?
The InChIKey is LUGWAPGDAFUVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN6O2/c1-13-12-28-22-20(21(13)33)23(31-25(27)30-22)29-14(2)18-11-15-7-6-10-17(26)19(15)24(34)32(18)16-8-4-3-5-9-16/h3-12,14H,1-2H3,(H4,27,28,29,30,31,33).
What are the key properties of 2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-6-methyl-8H-pyrido[2,3-d]pyrimidin-5-one?
2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-6-methyl-8H-pyrido[2,3-d]pyrimidin-5-one has a molecular weight of 472.94 g/mol, XLogP of 4.34, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-6-methyl-8H-pyrido[2,3-d]pyrimidin-5-one is sourced from PubChem (CID 134427672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).