8-[[4-[4-fluoro-N-(2-methylpropyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

C27H32FN5O — CID 164539764

IUPAC8-[[4-[4-fluoro-N-(2-methylpropyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESCC(C)CN(c1ccc(F)cc1)C1CCC(N(C)c2cc(=O)n(C)c3ccc(C#N)nc23)CC1
InChIInChI=1S/C27H32FN5O/c1-18(2)17-33(22-8-5-19(28)6-9-22)23-12-10-21(11-13-23)31(3)25-15-26(34)32(4)24-14-7-20(16-29)30-27(24)25/h5-9,14-15,18,21,23H,10-13,17H2,1-4H3
InChIKeyDXICZZJYDIIAEY-UHFFFAOYSA-N
MW461.59 g/mol
LogP4.85
Rot. Bonds6

About 8-[[4-[4-fluoro-N-(2-methylpropyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

8-[[4-[4-fluoro-N-(2-methylpropyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (PubChem CID 164539764) has the molecular formula C27H32FN5O and a molecular weight of 461.59 g/mol. Its IUPAC name is 8-[[4-[4-fluoro-N-(2-methylpropyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.

Molecular Properties

Compound Name8-[[4-[4-fluoro-N-(2-methylpropyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
PubChem CID164539764
Molecular FormulaC27H32FN5O
Molecular Weight461.59 g/mol
Exact Mass461.26
IUPAC Name8-[[4-[4-fluoro-N-(2-methylpropyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESCC(C)CN(c1ccc(F)cc1)C1CCC(N(C)c2cc(=O)n(C)c3ccc(C#N)nc23)CC1
InChIInChI=1S/C27H32FN5O/c1-18(2)17-33(22-8-5-19(28)6-9-22)23-12-10-21(11-13-23)31(3)25-15-26(34)32(4)24-14-7-20(16-29)30-27(24)25/h5-9,14-15,18,21,23H,10-13,17H2,1-4H3
InChIKeyDXICZZJYDIIAEY-UHFFFAOYSA-N
XLogP4.85
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[[4-[4-fluoro-N-(2-methylpropyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The IUPAC name of 8-[[4-[4-fluoro-N-(2-methylpropyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (CID 164539764) is 8-[[4-[4-fluoro-N-(2-methylpropyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.
What is the SMILES notation for 8-[[4-[4-fluoro-N-(2-methylpropyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The canonical SMILES for 8-[[4-[4-fluoro-N-(2-methylpropyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is CC(C)CN(c1ccc(F)cc1)C1CCC(N(C)c2cc(=O)n(C)c3ccc(C#N)nc23)CC1.
What is the InChIKey of 8-[[4-[4-fluoro-N-(2-methylpropyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The InChIKey is DXICZZJYDIIAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O/c1-18(2)17-33(22-8-5-19(28)6-9-22)23-12-10-21(11-13-23)31(3)25-15-26(34)32(4)24-14-7-20(16-29)30-27(24)25/h5-9,14-15,18,21,23H,10-13,17H2,1-4H3.
What are the key properties of 8-[[4-[4-fluoro-N-(2-methylpropyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
8-[[4-[4-fluoro-N-(2-methylpropyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile has a molecular weight of 461.59 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-[4-fluoro-N-(2-methylpropyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is sourced from PubChem (CID 164539764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).