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

C22H16ClFN6O — CID 78047045

IUPAC2-amino-4-[1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESCC(Nc1nc(N)ncc1C#N)c1cc2cccc(Cl)c2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C22H16ClFN6O/c1-12(28-20-14(10-25)11-27-22(26)29-20)18-8-13-4-2-7-17(23)19(13)21(31)30(18)16-6-3-5-15(24)9-16/h2-9,11-12H,1H3,(H3,26,27,28,29)
InChIKeyAMSKLAKVZWHDHY-UHFFFAOYSA-N
MW434.86 g/mol
LogP4.20
Rot. Bonds4

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

2-amino-4-[1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile (PubChem CID 78047045) has the molecular formula C22H16ClFN6O and a molecular weight of 434.86 g/mol. Its IUPAC name is 2-amino-4-[1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
PubChem CID78047045
Molecular FormulaC22H16ClFN6O
Molecular Weight434.86 g/mol
Exact Mass434.11
IUPAC Name2-amino-4-[1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESCC(Nc1nc(N)ncc1C#N)c1cc2cccc(Cl)c2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C22H16ClFN6O/c1-12(28-20-14(10-25)11-27-22(26)29-20)18-8-13-4-2-7-17(23)19(13)21(31)30(18)16-6-3-5-15(24)9-16/h2-9,11-12H,1H3,(H3,26,27,28,29)
InChIKeyAMSKLAKVZWHDHY-UHFFFAOYSA-N
XLogP4.20
TPSA109.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.86
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-amino-4-[1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile with MolForge

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Related Compounds

PD-180970
CID 5311104
Gs-9901
CID 86763204
6-(2,6-dichlorophenyl)-8-methyl-2-(phenylamino)-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327885
2,4-Diamino-6-{[(1s)-1-(5-Chloro-4-Oxo-3-Phenyl-3,4-Dihydroquinazolin-2-Yl)ethyl]amino}pyrimidine-5-Carbonitrile
CID 76286865
2,4-Bis(Azanyl)-6-[[(1~{s})-1-[5-Chloranyl-3-(5-Fluoranyl-4-Methyl-Pyridin-3-Yl)-4-Oxidanylidene-Quinazolin-2-Yl]ethyl]amino]pyrimidine-5-Carbonitrile
CID 86762886
LS88MQ4Usv
CID 118973614
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 39
CID 5327886
2-[(4-chlorophenyl)amino]-6-(2,6-dichlorophenyl)-8-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327891
6-(2,6-dichlorophenyl)-8-methyl-2-[(4-methylphenyl)amino]-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327893
Pyrido(2,3-d)pyrimidin-7(8H)-one, 6-(2,6-dichlorophenyl)-2-((4-fluorophenyl)amino)-8-methyl-
CID 5330524
Frax486
CID 68060125
Bisanilinopyrimidine, 9b
CID 70702149

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-[1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile (CID 78047045) is 2-amino-4-[1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-[1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-[1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile is CC(Nc1nc(N)ncc1C#N)c1cc2cccc(Cl)c2c(=O)n1-c1cccc(F)c1.
What is the InChIKey of 2-amino-4-[1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is AMSKLAKVZWHDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN6O/c1-12(28-20-14(10-25)11-27-22(26)29-20)18-8-13-4-2-7-17(23)19(13)21(31)30(18)16-6-3-5-15(24)9-16/h2-9,11-12H,1H3,(H3,26,27,28,29).
What are the key properties of 2-amino-4-[1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile?
2-amino-4-[1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 434.86 g/mol, XLogP of 4.20, 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-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 78047045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).