8-[[4-[N-(cyclopropylmethyl)-4-fluoro-2-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile

C29H31FN6O — CID 164539532

IUPAC8-[[4-[N-(cyclopropylmethyl)-4-fluoro-2-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
SMILESCc1cc(F)ccc1N(CC1CC1)C1CCC(N(C)c2c(C#N)c(=O)n(C)c3ccc(C#N)nc23)CC1
InChIInChI=1S/C29H31FN6O/c1-18-14-20(30)6-12-25(18)36(17-19-4-5-19)23-10-8-22(9-11-23)34(2)28-24(16-32)29(37)35(3)26-13-7-21(15-31)33-27(26)28/h6-7,12-14,19,22-23H,4-5,8-11,17H2,1-3H3
InChIKeyOCTSDWYQCQQCEK-UHFFFAOYSA-N
MW498.61 g/mol
LogP4.79
Rot. Bonds6

About 8-[[4-[N-(cyclopropylmethyl)-4-fluoro-2-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile

8-[[4-[N-(cyclopropylmethyl)-4-fluoro-2-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile (PubChem CID 164539532) has the molecular formula C29H31FN6O and a molecular weight of 498.61 g/mol. Its IUPAC name is 8-[[4-[N-(cyclopropylmethyl)-4-fluoro-2-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile.

Molecular Properties

Compound Name8-[[4-[N-(cyclopropylmethyl)-4-fluoro-2-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
PubChem CID164539532
Molecular FormulaC29H31FN6O
Molecular Weight498.61 g/mol
Exact Mass498.25
IUPAC Name8-[[4-[N-(cyclopropylmethyl)-4-fluoro-2-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
SMILESCc1cc(F)ccc1N(CC1CC1)C1CCC(N(C)c2c(C#N)c(=O)n(C)c3ccc(C#N)nc23)CC1
InChIInChI=1S/C29H31FN6O/c1-18-14-20(30)6-12-25(18)36(17-19-4-5-19)23-10-8-22(9-11-23)34(2)28-24(16-32)29(37)35(3)26-13-7-21(15-31)33-27(26)28/h6-7,12-14,19,22-23H,4-5,8-11,17H2,1-3H3
InChIKeyOCTSDWYQCQQCEK-UHFFFAOYSA-N
XLogP4.79
TPSA88.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

8-[[4-[N-(cyclobutylmethyl)-4-fluoro-2-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
CID 164539765
8-[[4-[N-(cyclobutylmethyl)-4-fluoro-2-methoxyanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
CID 164539677
8-[[4-[N-(cyclobutylmethyl)-4-fluoro-2-(hydroxymethyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
CID 164539537
8-[[4-[cyclobutylmethyl-(6-fluoro-4-methyl-3-pyridinyl)amino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
CID 164539874
8-[[4-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
CID 164539724
8-[[4-[N-(cyclobutylmethyl)-3-(difluoromethoxy)-4-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
CID 164539618
8-[[4-[N-(cyclopropylmethyl)-3-fluoro-5-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 164539546
8-[cyclohexyl(methyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile;N-(cyclohexylmethyl)-4-fluoroaniline
CID 164539528
4-[[4-[1,3-benzodioxol-4-yl(cyclobutylmethyl)amino]cyclohexyl]-methylamino]-6-chloro-1-methyl-2-oxo-1,5-naphthyridine-3-carbonitrile
CID 164539836
8-[cyclohexyl(methyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile;(Z)-1-(6-fluoro-2,5-dimethyl-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxy]methanimine
CID 168962652
8-[cyclohexyl(methyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile;N-(1,4-dioxan-2-ylmethyl)-4-fluoroaniline
CID 164539744
4-[cyclohexyl(methyl)amino]-1,6-dimethyl-2-oxo-1,5-naphthyridine-3-carbonitrile
CID 175993662

Frequently Asked Questions

What is the IUPAC name of 8-[[4-[N-(cyclopropylmethyl)-4-fluoro-2-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?
The IUPAC name of 8-[[4-[N-(cyclopropylmethyl)-4-fluoro-2-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile (CID 164539532) is 8-[[4-[N-(cyclopropylmethyl)-4-fluoro-2-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile.
What is the SMILES notation for 8-[[4-[N-(cyclopropylmethyl)-4-fluoro-2-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?
The canonical SMILES for 8-[[4-[N-(cyclopropylmethyl)-4-fluoro-2-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile is Cc1cc(F)ccc1N(CC1CC1)C1CCC(N(C)c2c(C#N)c(=O)n(C)c3ccc(C#N)nc23)CC1.
What is the InChIKey of 8-[[4-[N-(cyclopropylmethyl)-4-fluoro-2-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?
The InChIKey is OCTSDWYQCQQCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O/c1-18-14-20(30)6-12-25(18)36(17-19-4-5-19)23-10-8-22(9-11-23)34(2)28-24(16-32)29(37)35(3)26-13-7-21(15-31)33-27(26)28/h6-7,12-14,19,22-23H,4-5,8-11,17H2,1-3H3.
What are the key properties of 8-[[4-[N-(cyclopropylmethyl)-4-fluoro-2-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?
8-[[4-[N-(cyclopropylmethyl)-4-fluoro-2-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile has a molecular weight of 498.61 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-[N-(cyclopropylmethyl)-4-fluoro-2-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile is sourced from PubChem (CID 164539532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).