6-(6-amino-5-methyl-2-pyridinyl)-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one

C25H24FN3O — CID 163200359

IUPAC6-(6-amino-5-methyl-2-pyridinyl)-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one
SMILESCc1ccccc1-n1cc(C(C)C)c2cc(-c3ccc(C)c(N)n3)c(F)cc2c1=O
InChIInChI=1S/C25H24FN3O/c1-14(2)20-13-29(23-8-6-5-7-15(23)3)25(30)18-12-21(26)19(11-17(18)20)22-10-9-16(4)24(27)28-22/h5-14H,1-4H3,(H2,27,28)
InChIKeySMPITILEMXABBK-UHFFFAOYSA-N
MW401.49 g/mol
LogP5.51
Rot. Bonds3

About 6-(6-amino-5-methyl-2-pyridinyl)-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one

6-(6-amino-5-methyl-2-pyridinyl)-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one (PubChem CID 163200359) has the molecular formula C25H24FN3O and a molecular weight of 401.49 g/mol. Its IUPAC name is 6-(6-amino-5-methyl-2-pyridinyl)-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one.

Molecular Properties

Compound Name6-(6-amino-5-methyl-2-pyridinyl)-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one
PubChem CID163200359
Molecular FormulaC25H24FN3O
Molecular Weight401.49 g/mol
Exact Mass401.19
IUPAC Name6-(6-amino-5-methyl-2-pyridinyl)-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one
SMILESCc1ccccc1-n1cc(C(C)C)c2cc(-c3ccc(C)c(N)n3)c(F)cc2c1=O
InChIInChI=1S/C25H24FN3O/c1-14(2)20-13-29(23-8-6-5-7-15(23)3)25(30)18-12-21(26)19(11-17(18)20)22-10-9-16(4)24(27)28-22/h5-14H,1-4H3,(H2,27,28)
InChIKeySMPITILEMXABBK-UHFFFAOYSA-N
XLogP5.51
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.49
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-(6-amino-5-methyl-2-pyridinyl)-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one with MolForge

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Related Compounds

3-(2-(6-aminopyridin-3-yl)ethynyl)-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16109023
N-(4-fluorobenzyl)-N-(2-(isopropylamino)pyridin-4-yl)-2-naphthamide
CID 11269935
1-(2,5-dimethylbenzyl)-7-methyl-3-(4-methylbenzoyl)-1,8-naphthyridin-4(1H)-one
CID 15988488
3-Cyano-4-(4''-fluorophenyl)-N-(6-methylpyridin-2-yl)-benzamid
CID 24864105
3-Cyano-4''-(3-fluorophenyl)-N-(6-methylpyridin-2-yl)-benzamide
CID 24965064
3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-(cyclohexylmethyl)propanamide
CID 53465849
3-[6-(2-acetylphenyl)-2-aminoquinolin-3-yl]-N-(3,3-dimethylbutyl)-2-methylpropanamide
CID 53466062
4-[[4-(6-Amino-2-fluoro-3-pyridinyl)-1-oxophthalazin-2-yl]methyl]benzonitrile
CID 146653861
4-[[4-[2-Fluoro-6-(methylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
CID 146653863
4-[[4-[6-(Dimethylamino)-2-fluoro-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
CID 146653864
N-[(1S)-1-(6-amino-2-pyridinyl)ethyl]-5-[4-(trifluoromethyl)phenyl]-2-Naphthalenecarboxamide
CID 153583246
N-[(1R)-1-(6-aminopyridin-2-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxamide
CID 153583454

Frequently Asked Questions

What is the IUPAC name of 6-(6-amino-5-methyl-2-pyridinyl)-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one?
The IUPAC name of 6-(6-amino-5-methyl-2-pyridinyl)-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one (CID 163200359) is 6-(6-amino-5-methyl-2-pyridinyl)-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one.
What is the SMILES notation for 6-(6-amino-5-methyl-2-pyridinyl)-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one?
The canonical SMILES for 6-(6-amino-5-methyl-2-pyridinyl)-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one is Cc1ccccc1-n1cc(C(C)C)c2cc(-c3ccc(C)c(N)n3)c(F)cc2c1=O.
What is the InChIKey of 6-(6-amino-5-methyl-2-pyridinyl)-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one?
The InChIKey is SMPITILEMXABBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O/c1-14(2)20-13-29(23-8-6-5-7-15(23)3)25(30)18-12-21(26)19(11-17(18)20)22-10-9-16(4)24(27)28-22/h5-14H,1-4H3,(H2,27,28).
What are the key properties of 6-(6-amino-5-methyl-2-pyridinyl)-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one?
6-(6-amino-5-methyl-2-pyridinyl)-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one has a molecular weight of 401.49 g/mol, XLogP of 5.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-amino-5-methyl-2-pyridinyl)-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one is sourced from PubChem (CID 163200359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).