2-amino-4-[1-[8-chloro-2-(4-cyanophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile

C23H16ClN7O — CID 78047137

IUPAC2-amino-4-[1-[8-chloro-2-(4-cyanophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESCC(Nc1nc(N)ncc1C#N)c1cc2cccc(Cl)c2c(=O)n1-c1ccc(C#N)cc1
InChIInChI=1S/C23H16ClN7O/c1-13(29-21-16(11-26)12-28-23(27)30-21)19-9-15-3-2-4-18(24)20(15)22(32)31(19)17-7-5-14(10-25)6-8-17/h2-9,12-13H,1H3,(H3,27,28,29,30)
InChIKeyDDJQLFMJNZDRQN-UHFFFAOYSA-N
MW441.88 g/mol
LogP3.93
Rot. Bonds4

About 2-amino-4-[1-[8-chloro-2-(4-cyanophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile

2-amino-4-[1-[8-chloro-2-(4-cyanophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile (PubChem CID 78047137) has the molecular formula C23H16ClN7O and a molecular weight of 441.88 g/mol. Its IUPAC name is 2-amino-4-[1-[8-chloro-2-(4-cyanophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[1-[8-chloro-2-(4-cyanophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
PubChem CID78047137
Molecular FormulaC23H16ClN7O
Molecular Weight441.88 g/mol
Exact Mass441.11
IUPAC Name2-amino-4-[1-[8-chloro-2-(4-cyanophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESCC(Nc1nc(N)ncc1C#N)c1cc2cccc(Cl)c2c(=O)n1-c1ccc(C#N)cc1
InChIInChI=1S/C23H16ClN7O/c1-13(29-21-16(11-26)12-28-23(27)30-21)19-9-15-3-2-4-18(24)20(15)22(32)31(19)17-7-5-14(10-25)6-8-17/h2-9,12-13H,1H3,(H3,27,28,29,30)
InChIKeyDDJQLFMJNZDRQN-UHFFFAOYSA-N
XLogP3.93
TPSA133.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.88
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-amino-4-[[(1S)-1-(8-chloro-2-methyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 71291792
2-amino-4-[1-[8-chloro-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 78051639
2-amino-4-[[(1S)-1-(8-chloro-2-ethyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 71276129
2-amino-4-[1-[8-chloro-2-(1,2-oxazol-3-yl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 78047145
2-amino-4-[[(1S)-1-(8-ethynyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 71505693
2-amino-4-[1-[8-chloro-2-(2,3-difluorophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 78047182
2-amino-4-[[(1S)-1-[8-chloro-2-(2,3-difluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 71276100
2-amino-4-[1-[8-(2-methylpyrimidin-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 78047066
2-amino-4-[1-(2-benzyl-8-chloro-1-oxoisoquinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile
CID 78047162
2-amino-4-[1-(1-oxo-2-phenyl-8-prop-1-ynylisoquinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile
CID 78047176
2-amino-4-[1-[8-(1-methyl-6-oxo-2-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 78047199
2-amino-4-[[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 118494006

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[1-[8-chloro-2-(4-cyanophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-[1-[8-chloro-2-(4-cyanophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile (CID 78047137) is 2-amino-4-[1-[8-chloro-2-(4-cyanophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-[1-[8-chloro-2-(4-cyanophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-[1-[8-chloro-2-(4-cyanophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile is CC(Nc1nc(N)ncc1C#N)c1cc2cccc(Cl)c2c(=O)n1-c1ccc(C#N)cc1.
What is the InChIKey of 2-amino-4-[1-[8-chloro-2-(4-cyanophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is DDJQLFMJNZDRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN7O/c1-13(29-21-16(11-26)12-28-23(27)30-21)19-9-15-3-2-4-18(24)20(15)22(32)31(19)17-7-5-14(10-25)6-8-17/h2-9,12-13H,1H3,(H3,27,28,29,30).
What are the key properties of 2-amino-4-[1-[8-chloro-2-(4-cyanophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?
2-amino-4-[1-[8-chloro-2-(4-cyanophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 441.88 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[1-[8-chloro-2-(4-cyanophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 78047137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).