8-[[4-[N-(cyclopropylmethyl)-4-fluoro-3-methoxyanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile

C29H31FN6O2 — CID 164539520

IUPAC8-[[4-[N-(cyclopropylmethyl)-4-fluoro-3-methoxyanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
SMILESCOc1cc(N(CC2CC2)C2CCC(N(C)c3c(C#N)c(=O)n(C)c4ccc(C#N)nc34)CC2)ccc1F
InChIInChI=1S/C29H31FN6O2/c1-34(28-23(16-32)29(37)35(2)25-13-6-19(15-31)33-27(25)28)20-7-9-21(10-8-20)36(17-18-4-5-18)22-11-12-24(30)26(14-22)38-3/h6,11-14,18,20-21H,4-5,7-10,17H2,1-3H3
InChIKeyGEZDBELNQPBGAH-UHFFFAOYSA-N
MW514.61 g/mol
LogP4.49
Rot. Bonds7

About 8-[[4-[N-(cyclopropylmethyl)-4-fluoro-3-methoxyanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile

8-[[4-[N-(cyclopropylmethyl)-4-fluoro-3-methoxyanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile (PubChem CID 164539520) has the molecular formula C29H31FN6O2 and a molecular weight of 514.61 g/mol. Its IUPAC name is 8-[[4-[N-(cyclopropylmethyl)-4-fluoro-3-methoxyanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile.

Molecular Properties

Compound Name8-[[4-[N-(cyclopropylmethyl)-4-fluoro-3-methoxyanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
PubChem CID164539520
Molecular FormulaC29H31FN6O2
Molecular Weight514.61 g/mol
Exact Mass514.25
IUPAC Name8-[[4-[N-(cyclopropylmethyl)-4-fluoro-3-methoxyanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
SMILESCOc1cc(N(CC2CC2)C2CCC(N(C)c3c(C#N)c(=O)n(C)c4ccc(C#N)nc34)CC2)ccc1F
InChIInChI=1S/C29H31FN6O2/c1-34(28-23(16-32)29(37)35(2)25-13-6-19(15-31)33-27(25)28)20-7-9-21(10-8-20)36(17-18-4-5-18)22-11-12-24(30)26(14-22)38-3/h6,11-14,18,20-21H,4-5,7-10,17H2,1-3H3
InChIKeyGEZDBELNQPBGAH-UHFFFAOYSA-N
XLogP4.49
TPSA98.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.61
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[[4-[N-(cyclopropylmethyl)-4-fluoro-3-methoxyanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?
The IUPAC name of 8-[[4-[N-(cyclopropylmethyl)-4-fluoro-3-methoxyanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile (CID 164539520) is 8-[[4-[N-(cyclopropylmethyl)-4-fluoro-3-methoxyanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile.
What is the SMILES notation for 8-[[4-[N-(cyclopropylmethyl)-4-fluoro-3-methoxyanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?
The canonical SMILES for 8-[[4-[N-(cyclopropylmethyl)-4-fluoro-3-methoxyanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile is COc1cc(N(CC2CC2)C2CCC(N(C)c3c(C#N)c(=O)n(C)c4ccc(C#N)nc34)CC2)ccc1F.
What is the InChIKey of 8-[[4-[N-(cyclopropylmethyl)-4-fluoro-3-methoxyanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?
The InChIKey is GEZDBELNQPBGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O2/c1-34(28-23(16-32)29(37)35(2)25-13-6-19(15-31)33-27(25)28)20-7-9-21(10-8-20)36(17-18-4-5-18)22-11-12-24(30)26(14-22)38-3/h6,11-14,18,20-21H,4-5,7-10,17H2,1-3H3.
What are the key properties of 8-[[4-[N-(cyclopropylmethyl)-4-fluoro-3-methoxyanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?
8-[[4-[N-(cyclopropylmethyl)-4-fluoro-3-methoxyanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile has a molecular weight of 514.61 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-[N-(cyclopropylmethyl)-4-fluoro-3-methoxyanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile is sourced from PubChem (CID 164539520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).