2,4-diamino-6-[[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)-2-methylpropyl]amino]pyrimidine-5-carbonitrile

C24H22ClN7O — CID 90250815

IUPAC2,4-diamino-6-[[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)-2-methylpropyl]amino]pyrimidine-5-carbonitrile
SMILESCC(C)C(Nc1nc(N)nc(N)c1C#N)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C24H22ClN7O/c1-13(2)20(29-22-16(12-26)21(27)30-24(28)31-22)18-11-14-7-6-10-17(25)19(14)23(33)32(18)15-8-4-3-5-9-15/h3-11,13,20H,1-2H3,(H5,27,28,29,30,31)
InChIKeyNHTFHZGQMAUBJO-UHFFFAOYSA-N
MW459.94 g/mol
LogP4.28
Rot. Bonds5

About 2,4-diamino-6-[[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)-2-methylpropyl]amino]pyrimidine-5-carbonitrile

2,4-diamino-6-[[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)-2-methylpropyl]amino]pyrimidine-5-carbonitrile (PubChem CID 90250815) has the molecular formula C24H22ClN7O and a molecular weight of 459.94 g/mol. Its IUPAC name is 2,4-diamino-6-[[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)-2-methylpropyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)-2-methylpropyl]amino]pyrimidine-5-carbonitrile
PubChem CID90250815
Molecular FormulaC24H22ClN7O
Molecular Weight459.94 g/mol
Exact Mass459.16
IUPAC Name2,4-diamino-6-[[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)-2-methylpropyl]amino]pyrimidine-5-carbonitrile
SMILESCC(C)C(Nc1nc(N)nc(N)c1C#N)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C24H22ClN7O/c1-13(2)20(29-22-16(12-26)21(27)30-24(28)31-22)18-11-14-7-6-10-17(25)19(14)23(33)32(18)15-8-4-3-5-9-15/h3-11,13,20H,1-2H3,(H5,27,28,29,30,31)
InChIKeyNHTFHZGQMAUBJO-UHFFFAOYSA-N
XLogP4.28
TPSA135.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.94
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2,4-diamino-6-[[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)-2-methylpropyl]amino]pyrimidine-5-carbonitrile with MolForge

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Related Compounds

2,4-diamino-6-[1-[8-chloro-2-(3,5-difluorophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 137463969
4-amino-6-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 71274081
2,4-diamino-6-[[(1S)-1-[8-fluoro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 146625888
2,4-diamino-6-[[(1S)-1-[5-chloro-3-[3-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 90234935
2,4-diamino-6-[[1-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]-2-methylbutyl]amino]pyrimidine-5-carbonitrile
CID 90236010
8-chloro-3-[(1S)-1-[(2,6-diaminopyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one
CID 58008991
2,4-diamino-6-[[1-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]-3-methylbutyl]amino]pyrimidine-5-carbonitrile
CID 90235213
8-chloro-3-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-2-phenylisoquinolin-1-one
CID 50905710
2,4-diamino-6-[[(1S)-1-[5-chloro-3-(3-cyanophenyl)-8-fluoro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 90235811
2,4-diamino-6-[1-[5,8-dichloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90234660
2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-8H-pyrido[2,3-d]pyrimidin-5-one
CID 134427662
2,4-diamino-6-[1-[8-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90234971

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)-2-methylpropyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)-2-methylpropyl]amino]pyrimidine-5-carbonitrile (CID 90250815) is 2,4-diamino-6-[[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)-2-methylpropyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)-2-methylpropyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)-2-methylpropyl]amino]pyrimidine-5-carbonitrile is CC(C)C(Nc1nc(N)nc(N)c1C#N)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2,4-diamino-6-[[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)-2-methylpropyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is NHTFHZGQMAUBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN7O/c1-13(2)20(29-22-16(12-26)21(27)30-24(28)31-22)18-11-14-7-6-10-17(25)19(14)23(33)32(18)15-8-4-3-5-9-15/h3-11,13,20H,1-2H3,(H5,27,28,29,30,31).
What are the key properties of 2,4-diamino-6-[[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)-2-methylpropyl]amino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)-2-methylpropyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 459.94 g/mol, XLogP of 4.28, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)-2-methylpropyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 90250815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).