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

C29H31FN6O — CID 167120469

IUPAC8-[[4-[N-(cyclopropylmethyl)-3-fluoro-2-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
SMILESCc1c(F)cccc1N(CC1CC1)C1CCC(N(C)c2c(C#N)c(=O)n(C)c3ccc(C#N)nc23)CC1
InChIInChI=1S/C29H31FN6O/c1-18-24(30)5-4-6-25(18)36(17-19-7-8-19)22-12-10-21(11-13-22)34(2)28-23(16-32)29(37)35(3)26-14-9-20(15-31)33-27(26)28/h4-6,9,14,19,21-22H,7-8,10-13,17H2,1-3H3
InChIKeyHBXJDRAHFOONBG-UHFFFAOYSA-N
MW498.61 g/mol
LogP4.79
Rot. Bonds6

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

8-[[4-[N-(cyclopropylmethyl)-3-fluoro-2-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile (PubChem CID 167120469) has the molecular formula C29H31FN6O and a molecular weight of 498.61 g/mol. Its IUPAC name is 8-[[4-[N-(cyclopropylmethyl)-3-fluoro-2-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile.

Molecular Properties

Compound Name8-[[4-[N-(cyclopropylmethyl)-3-fluoro-2-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
PubChem CID167120469
Molecular FormulaC29H31FN6O
Molecular Weight498.61 g/mol
Exact Mass498.25
IUPAC Name8-[[4-[N-(cyclopropylmethyl)-3-fluoro-2-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
SMILESCc1c(F)cccc1N(CC1CC1)C1CCC(N(C)c2c(C#N)c(=O)n(C)c3ccc(C#N)nc23)CC1
InChIInChI=1S/C29H31FN6O/c1-18-24(30)5-4-6-25(18)36(17-19-7-8-19)22-12-10-21(11-13-22)34(2)28-23(16-32)29(37)35(3)26-14-9-20(15-31)33-27(26)28/h4-6,9,14,19,21-22H,7-8,10-13,17H2,1-3H3
InChIKeyHBXJDRAHFOONBG-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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Frequently Asked Questions

What is the IUPAC name of 8-[[4-[N-(cyclopropylmethyl)-3-fluoro-2-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?
The IUPAC name of 8-[[4-[N-(cyclopropylmethyl)-3-fluoro-2-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile (CID 167120469) is 8-[[4-[N-(cyclopropylmethyl)-3-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)-3-fluoro-2-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?
The canonical SMILES for 8-[[4-[N-(cyclopropylmethyl)-3-fluoro-2-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile is Cc1c(F)cccc1N(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)-3-fluoro-2-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?
The InChIKey is HBXJDRAHFOONBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O/c1-18-24(30)5-4-6-25(18)36(17-19-7-8-19)22-12-10-21(11-13-22)34(2)28-23(16-32)29(37)35(3)26-14-9-20(15-31)33-27(26)28/h4-6,9,14,19,21-22H,7-8,10-13,17H2,1-3H3.
What are the key properties of 8-[[4-[N-(cyclopropylmethyl)-3-fluoro-2-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?
8-[[4-[N-(cyclopropylmethyl)-3-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)-3-fluoro-2-methylanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile is sourced from PubChem (CID 167120469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).