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

C24H19ClN6O2 — CID 137294814

IUPAC4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-2-methyl-6H-pyrimido[4,5-d]pyrimidin-5-one
SMILESCc1nc(N[C@@H](C)c2cc3cccc(Cl)c3c(=O)n2-c2ccccc2)c2c(=O)[nH]cnc2n1
InChIInChI=1S/C24H19ClN6O2/c1-13(28-22-20-21(29-14(2)30-22)26-12-27-23(20)32)18-11-15-7-6-10-17(25)19(15)24(33)31(18)16-8-4-3-5-9-16/h3-13H,1-2H3,(H2,26,27,28,29,30,32)/t13-/m0/s1
InChIKeyAGBXXAXMDHFVPT-ZDUSSCGKSA-N
MW458.91 g/mol
LogP4.15
Rot. Bonds4

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

4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-2-methyl-6H-pyrimido[4,5-d]pyrimidin-5-one (PubChem CID 137294814) has the molecular formula C24H19ClN6O2 and a molecular weight of 458.91 g/mol. Its IUPAC name is 4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-2-methyl-6H-pyrimido[4,5-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-2-methyl-6H-pyrimido[4,5-d]pyrimidin-5-one
PubChem CID137294814
Molecular FormulaC24H19ClN6O2
Molecular Weight458.91 g/mol
Exact Mass458.13
IUPAC Name4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-2-methyl-6H-pyrimido[4,5-d]pyrimidin-5-one
SMILESCc1nc(N[C@@H](C)c2cc3cccc(Cl)c3c(=O)n2-c2ccccc2)c2c(=O)[nH]cnc2n1
InChIInChI=1S/C24H19ClN6O2/c1-13(28-22-20-21(29-14(2)30-22)26-12-27-23(20)32)18-11-15-7-6-10-17(25)19(15)24(33)31(18)16-8-4-3-5-9-16/h3-13H,1-2H3,(H2,26,27,28,29,30,32)/t13-/m0/s1
InChIKeyAGBXXAXMDHFVPT-ZDUSSCGKSA-N
XLogP4.15
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.91
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

8-chloro-2-phenyl-3-[1-(7H-purin-2-ylamino)ethyl]isoquinolin-1-one
CID 78045174
8-chloro-3-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)ethyl]-2-phenylisoquinolin-1-one
CID 70351055
8-chloro-2-phenyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one
CID 123264128
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
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)-2-methyl-1-(7H-purin-6-ylamino)propyl]-2-phenylisoquinolin-1-one
CID 50905710
8-chloro-3-[(1S)-1-[(9-methylpurin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one
CID 70351065
3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane
CID 159142038
8-chloro-3-[(1S)-1-[(2-methyl-3,7-dihydro-2H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one
CID 160648525
4-[[(1S)-1-[5-chloro-3-(3-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]amino]-2-methyl-6H-pyrimido[4,5-d]pyrimidin-5-one
CID 137294818
8-chloro-3-[1-[(2-chloro-5-nitropyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one
CID 89414542
4-amino-6-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 71274081

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-2-methyl-6H-pyrimido[4,5-d]pyrimidin-5-one?
The IUPAC name of 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) is 4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-2-methyl-6H-pyrimido[4,5-d]pyrimidin-5-one.
What is the SMILES notation for 4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-2-methyl-6H-pyrimido[4,5-d]pyrimidin-5-one?
The canonical SMILES for 4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-2-methyl-6H-pyrimido[4,5-d]pyrimidin-5-one is Cc1nc(N[C@@H](C)c2cc3cccc(Cl)c3c(=O)n2-c2ccccc2)c2c(=O)[nH]cnc2n1.
What is the InChIKey of 4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-2-methyl-6H-pyrimido[4,5-d]pyrimidin-5-one?
The InChIKey is AGBXXAXMDHFVPT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H19ClN6O2/c1-13(28-22-20-21(29-14(2)30-22)26-12-27-23(20)32)18-11-15-7-6-10-17(25)19(15)24(33)31(18)16-8-4-3-5-9-16/h3-13H,1-2H3,(H2,26,27,28,29,30,32)/t13-/m0/s1.
What are the key properties of 4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-2-methyl-6H-pyrimido[4,5-d]pyrimidin-5-one?
4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-2-methyl-6H-pyrimido[4,5-d]pyrimidin-5-one has a molecular weight of 458.91 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-2-methyl-6H-pyrimido[4,5-d]pyrimidin-5-one is sourced from PubChem (CID 137294814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).