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

C23H19ClN6O — CID 78051639

IUPAC2-amino-4-[1-[8-chloro-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESCc1ccccc1-n1c(C(C)Nc2nc(N)ncc2C#N)cc2cccc(Cl)c2c1=O
InChIInChI=1S/C23H19ClN6O/c1-13-6-3-4-9-18(13)30-19(10-15-7-5-8-17(24)20(15)22(30)31)14(2)28-21-16(11-25)12-27-23(26)29-21/h3-10,12,14H,1-2H3,(H3,26,27,28,29)
InChIKeyPYWGQUPLBOCFBD-UHFFFAOYSA-N
MW430.90 g/mol
LogP4.37
Rot. Bonds4

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

2-amino-4-[1-[8-chloro-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile (PubChem CID 78051639) has the molecular formula C23H19ClN6O and a molecular weight of 430.90 g/mol. Its IUPAC name is 2-amino-4-[1-[8-chloro-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[1-[8-chloro-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
PubChem CID78051639
Molecular FormulaC23H19ClN6O
Molecular Weight430.90 g/mol
Exact Mass430.13
IUPAC Name2-amino-4-[1-[8-chloro-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESCc1ccccc1-n1c(C(C)Nc2nc(N)ncc2C#N)cc2cccc(Cl)c2c1=O
InChIInChI=1S/C23H19ClN6O/c1-13-6-3-4-9-18(13)30-19(10-15-7-5-8-17(24)20(15)22(30)31)14(2)28-21-16(11-25)12-27-23(26)29-21/h3-10,12,14H,1-2H3,(H3,26,27,28,29)
InChIKeyPYWGQUPLBOCFBD-UHFFFAOYSA-N
XLogP4.37
TPSA109.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.90
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-4-[1-[8-chloro-2-(2,3-difluorophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 78047182
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CID 71276100
2-amino-4-[1-[8-chloro-2-(4-cyanophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 78047137
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-(1,2-oxazol-3-yl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 78047145
2-amino-4-[1-(2-benzyl-8-chloro-1-oxoisoquinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile
CID 78047162
2-amino-4-[[(1S)-1-(8-chloro-2-ethyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
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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-(2-methylpyrimidin-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 78047066
2-amino-4-[1-(1-oxo-2-phenyl-8-prop-1-ynylisoquinolin-3-yl)ethylamino]pyrimidine-5-carbonitrile
CID 78047176
2-amino-4-[[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 118494006
2-amino-4-[[(1S)-1-[8-fluoro-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]ethyl]amino]-6-methylpyrimidine-5-carbonitrile
CID 137476621

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[1-[8-chloro-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-[1-[8-chloro-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile (CID 78051639) is 2-amino-4-[1-[8-chloro-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-[1-[8-chloro-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-[1-[8-chloro-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile is Cc1ccccc1-n1c(C(C)Nc2nc(N)ncc2C#N)cc2cccc(Cl)c2c1=O.
What is the InChIKey of 2-amino-4-[1-[8-chloro-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is PYWGQUPLBOCFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN6O/c1-13-6-3-4-9-18(13)30-19(10-15-7-5-8-17(24)20(15)22(30)31)14(2)28-21-16(11-25)12-27-23(26)29-21/h3-10,12,14H,1-2H3,(H3,26,27,28,29).
What are the key properties of 2-amino-4-[1-[8-chloro-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?
2-amino-4-[1-[8-chloro-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 430.90 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[1-[8-chloro-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 78051639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).