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

C30H33FN6O — CID 164539765

IUPAC8-[[4-[N-(cyclobutylmethyl)-4-fluoro-2-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
SMILESCc1cc(F)ccc1N(CC1CCC1)C1CCC(N(C)c2c(C#N)c(=O)n(C)c3ccc(C#N)nc23)CC1
InChIInChI=1S/C30H33FN6O/c1-19-15-21(31)7-13-26(19)37(18-20-5-4-6-20)24-11-9-23(10-12-24)35(2)29-25(17-33)30(38)36(3)27-14-8-22(16-32)34-28(27)29/h7-8,13-15,20,23-24H,4-6,9-12,18H2,1-3H3
InChIKeyYVGBFCBWAFLITD-UHFFFAOYSA-N
MW512.63 g/mol
LogP5.18
Rot. Bonds6

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

8-[[4-[N-(cyclobutylmethyl)-4-fluoro-2-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile (PubChem CID 164539765) has the molecular formula C30H33FN6O and a molecular weight of 512.63 g/mol. Its IUPAC name is 8-[[4-[N-(cyclobutylmethyl)-4-fluoro-2-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile.

Molecular Properties

Compound Name8-[[4-[N-(cyclobutylmethyl)-4-fluoro-2-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
PubChem CID164539765
Molecular FormulaC30H33FN6O
Molecular Weight512.63 g/mol
Exact Mass512.27
IUPAC Name8-[[4-[N-(cyclobutylmethyl)-4-fluoro-2-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
SMILESCc1cc(F)ccc1N(CC1CCC1)C1CCC(N(C)c2c(C#N)c(=O)n(C)c3ccc(C#N)nc23)CC1
InChIInChI=1S/C30H33FN6O/c1-19-15-21(31)7-13-26(19)37(18-20-5-4-6-20)24-11-9-23(10-12-24)35(2)29-25(17-33)30(38)36(3)27-14-8-22(16-32)34-28(27)29/h7-8,13-15,20,23-24H,4-6,9-12,18H2,1-3H3
InChIKeyYVGBFCBWAFLITD-UHFFFAOYSA-N
XLogP5.18
TPSA88.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.63
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

8-[[4-[N-(cyclopropylmethyl)-4-fluoro-2-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
CID 164539532
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-[N-(cyclobutylmethyl)-4-fluoro-2-methoxyanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
CID 164539677
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-(cyclobutylmethyl)-3-(difluoromethoxy)-4-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
CID 164539618
8-[[4-[N-(cyclopropylmethyl)-3,5-dimethoxyanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
CID 164539724
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-[[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;(Z)-1-(6-fluoro-2,5-dimethyl-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxy]methanimine
CID 168962652
4-[cyclohexyl(methyl)amino]-1,6-dimethyl-2-oxo-1,5-naphthyridine-3-carbonitrile
CID 175993662
8-[cyclohexyl(methyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile;N-(1,4-dioxan-2-ylmethyl)-4-fluoroaniline
CID 164539744

Frequently Asked Questions

What is the IUPAC name of 8-[[4-[N-(cyclobutylmethyl)-4-fluoro-2-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?
The IUPAC name of 8-[[4-[N-(cyclobutylmethyl)-4-fluoro-2-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile (CID 164539765) is 8-[[4-[N-(cyclobutylmethyl)-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-(cyclobutylmethyl)-4-fluoro-2-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?
The canonical SMILES for 8-[[4-[N-(cyclobutylmethyl)-4-fluoro-2-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile is Cc1cc(F)ccc1N(CC1CCC1)C1CCC(N(C)c2c(C#N)c(=O)n(C)c3ccc(C#N)nc23)CC1.
What is the InChIKey of 8-[[4-[N-(cyclobutylmethyl)-4-fluoro-2-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?
The InChIKey is YVGBFCBWAFLITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN6O/c1-19-15-21(31)7-13-26(19)37(18-20-5-4-6-20)24-11-9-23(10-12-24)35(2)29-25(17-33)30(38)36(3)27-14-8-22(16-32)34-28(27)29/h7-8,13-15,20,23-24H,4-6,9-12,18H2,1-3H3.
What are the key properties of 8-[[4-[N-(cyclobutylmethyl)-4-fluoro-2-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?
8-[[4-[N-(cyclobutylmethyl)-4-fluoro-2-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile has a molecular weight of 512.63 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-[N-(cyclobutylmethyl)-4-fluoro-2-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile is sourced from PubChem (CID 164539765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).