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

C30H33FN6O3 — CID 164539616

IUPAC8-[[4-[N-(cyclopropylmethyl)-4-fluoro-3,5-dimethoxyanilino]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)cc(OC)c1F
InChIInChI=1S/C30H33FN6O3/c1-35(29-23(16-33)30(38)36(2)24-12-7-19(15-32)34-28(24)29)20-8-10-21(11-9-20)37(17-18-5-6-18)22-13-25(39-3)27(31)26(14-22)40-4/h7,12-14,18,20-21H,5-6,8-11,17H2,1-4H3
InChIKeyGQTLFRFIWJMEEL-UHFFFAOYSA-N
MW544.63 g/mol
LogP4.50
Rot. Bonds8

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

8-[[4-[N-(cyclopropylmethyl)-4-fluoro-3,5-dimethoxyanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile (PubChem CID 164539616) has the molecular formula C30H33FN6O3 and a molecular weight of 544.63 g/mol. Its IUPAC name is 8-[[4-[N-(cyclopropylmethyl)-4-fluoro-3,5-dimethoxyanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile.

Molecular Properties

Compound Name8-[[4-[N-(cyclopropylmethyl)-4-fluoro-3,5-dimethoxyanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
PubChem CID164539616
Molecular FormulaC30H33FN6O3
Molecular Weight544.63 g/mol
Exact Mass544.26
IUPAC Name8-[[4-[N-(cyclopropylmethyl)-4-fluoro-3,5-dimethoxyanilino]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)cc(OC)c1F
InChIInChI=1S/C30H33FN6O3/c1-35(29-23(16-33)30(38)36(2)24-12-7-19(15-32)34-28(24)29)20-8-10-21(11-9-20)37(17-18-5-6-18)22-13-25(39-3)27(31)26(14-22)40-4/h7,12-14,18,20-21H,5-6,8-11,17H2,1-4H3
InChIKeyGQTLFRFIWJMEEL-UHFFFAOYSA-N
XLogP4.50
TPSA107.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.63
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[[4-[N-(cyclopropylmethyl)-4-fluoro-3,5-dimethoxyanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?
The IUPAC name of 8-[[4-[N-(cyclopropylmethyl)-4-fluoro-3,5-dimethoxyanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile (CID 164539616) is 8-[[4-[N-(cyclopropylmethyl)-4-fluoro-3,5-dimethoxyanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile.
What is the SMILES notation for 8-[[4-[N-(cyclopropylmethyl)-4-fluoro-3,5-dimethoxyanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?
The canonical SMILES for 8-[[4-[N-(cyclopropylmethyl)-4-fluoro-3,5-dimethoxyanilino]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)cc(OC)c1F.
What is the InChIKey of 8-[[4-[N-(cyclopropylmethyl)-4-fluoro-3,5-dimethoxyanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?
The InChIKey is GQTLFRFIWJMEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN6O3/c1-35(29-23(16-33)30(38)36(2)24-12-7-19(15-32)34-28(24)29)20-8-10-21(11-9-20)37(17-18-5-6-18)22-13-25(39-3)27(31)26(14-22)40-4/h7,12-14,18,20-21H,5-6,8-11,17H2,1-4H3.
What are the key properties of 8-[[4-[N-(cyclopropylmethyl)-4-fluoro-3,5-dimethoxyanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?
8-[[4-[N-(cyclopropylmethyl)-4-fluoro-3,5-dimethoxyanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile has a molecular weight of 544.63 g/mol, XLogP of 4.50, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-[N-(cyclopropylmethyl)-4-fluoro-3,5-dimethoxyanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile is sourced from PubChem (CID 164539616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).