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

C28H29FN6O2 — CID 164539606

IUPAC8-[[4-(N-cyclopropyl-4-fluoro-3-methoxyanilino)cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
SMILESCOc1cc(N(C2CCC(N(C)c3c(C#N)c(=O)n(C)c4ccc(C#N)nc34)CC2)C2CC2)ccc1F
InChIInChI=1S/C28H29FN6O2/c1-33(27-22(16-31)28(36)34(2)24-13-4-17(15-30)32-26(24)27)18-5-7-19(8-6-18)35(20-9-10-20)21-11-12-23(29)25(14-21)37-3/h4,11-14,18-20H,5-10H2,1-3H3
InChIKeyFWYYHFRCCYQKIS-UHFFFAOYSA-N
MW500.58 g/mol
LogP4.24
Rot. Bonds6

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

8-[[4-(N-cyclopropyl-4-fluoro-3-methoxyanilino)cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile (PubChem CID 164539606) has the molecular formula C28H29FN6O2 and a molecular weight of 500.58 g/mol. Its IUPAC name is 8-[[4-(N-cyclopropyl-4-fluoro-3-methoxyanilino)cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile.

Molecular Properties

Compound Name8-[[4-(N-cyclopropyl-4-fluoro-3-methoxyanilino)cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
PubChem CID164539606
Molecular FormulaC28H29FN6O2
Molecular Weight500.58 g/mol
Exact Mass500.23
IUPAC Name8-[[4-(N-cyclopropyl-4-fluoro-3-methoxyanilino)cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
SMILESCOc1cc(N(C2CCC(N(C)c3c(C#N)c(=O)n(C)c4ccc(C#N)nc34)CC2)C2CC2)ccc1F
InChIInChI=1S/C28H29FN6O2/c1-33(27-22(16-31)28(36)34(2)24-13-4-17(15-30)32-26(24)27)18-5-7-19(8-6-18)35(20-9-10-20)21-11-12-23(29)25(14-21)37-3/h4,11-14,18-20H,5-10H2,1-3H3
InChIKeyFWYYHFRCCYQKIS-UHFFFAOYSA-N
XLogP4.24
TPSA98.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[[4-(N-cyclopropyl-4-fluoro-3-methoxyanilino)cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?
The IUPAC name of 8-[[4-(N-cyclopropyl-4-fluoro-3-methoxyanilino)cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile (CID 164539606) is 8-[[4-(N-cyclopropyl-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-cyclopropyl-4-fluoro-3-methoxyanilino)cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?
The canonical SMILES for 8-[[4-(N-cyclopropyl-4-fluoro-3-methoxyanilino)cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile is COc1cc(N(C2CCC(N(C)c3c(C#N)c(=O)n(C)c4ccc(C#N)nc34)CC2)C2CC2)ccc1F.
What is the InChIKey of 8-[[4-(N-cyclopropyl-4-fluoro-3-methoxyanilino)cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?
The InChIKey is FWYYHFRCCYQKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O2/c1-33(27-22(16-31)28(36)34(2)24-13-4-17(15-30)32-26(24)27)18-5-7-19(8-6-18)35(20-9-10-20)21-11-12-23(29)25(14-21)37-3/h4,11-14,18-20H,5-10H2,1-3H3.
What are the key properties of 8-[[4-(N-cyclopropyl-4-fluoro-3-methoxyanilino)cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?
8-[[4-(N-cyclopropyl-4-fluoro-3-methoxyanilino)cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile has a molecular weight of 500.58 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(N-cyclopropyl-4-fluoro-3-methoxyanilino)cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile is sourced from PubChem (CID 164539606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).