1-[2-[[5-fluoro-4-[7-fluoro-2-methyl-3-(4-methylcyclohexyl)benzimidazol-5-yl]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(methylamino)ethanone

C30H34F2N8O — CID 130196844

IUPAC1-[2-[[5-fluoro-4-[7-fluoro-2-methyl-3-(4-methylcyclohexyl)benzimidazol-5-yl]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(methylamino)ethanone
SMILESCNCC(=O)N1CCc2nc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C6CCC(C)CC6)c5c4)n3)ccc2C1
InChIInChI=1S/C30H34F2N8O/c1-17-4-7-21(8-5-17)40-18(2)35-29-22(31)12-20(13-25(29)40)28-23(32)14-34-30(38-28)37-26-9-6-19-16-39(27(41)15-33-3)11-10-24(19)36-26/h6,9,12-14,17,21,33H,4-5,7-8,10-11,15-16H2,1-3H3,(H,34,36,37,38)
InChIKeyCVNQRFZZFGTWIK-UHFFFAOYSA-N
MW560.65 g/mol
LogP5.07
Rot. Bonds6

About 1-[2-[[5-fluoro-4-[7-fluoro-2-methyl-3-(4-methylcyclohexyl)benzimidazol-5-yl]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(methylamino)ethanone

1-[2-[[5-fluoro-4-[7-fluoro-2-methyl-3-(4-methylcyclohexyl)benzimidazol-5-yl]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(methylamino)ethanone (PubChem CID 130196844) has the molecular formula C30H34F2N8O and a molecular weight of 560.65 g/mol. Its IUPAC name is 1-[2-[[5-fluoro-4-[7-fluoro-2-methyl-3-(4-methylcyclohexyl)benzimidazol-5-yl]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(methylamino)ethanone.

Molecular Properties

Compound Name1-[2-[[5-fluoro-4-[7-fluoro-2-methyl-3-(4-methylcyclohexyl)benzimidazol-5-yl]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(methylamino)ethanone
PubChem CID130196844
Molecular FormulaC30H34F2N8O
Molecular Weight560.65 g/mol
Exact Mass560.28
IUPAC Name1-[2-[[5-fluoro-4-[7-fluoro-2-methyl-3-(4-methylcyclohexyl)benzimidazol-5-yl]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(methylamino)ethanone
SMILESCNCC(=O)N1CCc2nc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C6CCC(C)CC6)c5c4)n3)ccc2C1
InChIInChI=1S/C30H34F2N8O/c1-17-4-7-21(8-5-17)40-18(2)35-29-22(31)12-20(13-25(29)40)28-23(32)14-34-30(38-28)37-26-9-6-19-16-39(27(41)15-33-3)11-10-24(19)36-26/h6,9,12-14,17,21,33H,4-5,7-8,10-11,15-16H2,1-3H3,(H,34,36,37,38)
InChIKeyCVNQRFZZFGTWIK-UHFFFAOYSA-N
XLogP5.07
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.65
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[2-[[5-fluoro-4-[7-fluoro-2-methyl-3-(4-methylcyclohexyl)benzimidazol-5-yl]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(methylamino)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-fluoro-4-[7-fluoro-2-methyl-3-(4-methylcyclohexyl)benzimidazol-5-yl]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(methylamino)ethanone?
The IUPAC name of 1-[2-[[5-fluoro-4-[7-fluoro-2-methyl-3-(4-methylcyclohexyl)benzimidazol-5-yl]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(methylamino)ethanone (CID 130196844) is 1-[2-[[5-fluoro-4-[7-fluoro-2-methyl-3-(4-methylcyclohexyl)benzimidazol-5-yl]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(methylamino)ethanone.
What is the SMILES notation for 1-[2-[[5-fluoro-4-[7-fluoro-2-methyl-3-(4-methylcyclohexyl)benzimidazol-5-yl]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(methylamino)ethanone?
The canonical SMILES for 1-[2-[[5-fluoro-4-[7-fluoro-2-methyl-3-(4-methylcyclohexyl)benzimidazol-5-yl]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(methylamino)ethanone is CNCC(=O)N1CCc2nc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C6CCC(C)CC6)c5c4)n3)ccc2C1.
What is the InChIKey of 1-[2-[[5-fluoro-4-[7-fluoro-2-methyl-3-(4-methylcyclohexyl)benzimidazol-5-yl]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(methylamino)ethanone?
The InChIKey is CVNQRFZZFGTWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N8O/c1-17-4-7-21(8-5-17)40-18(2)35-29-22(31)12-20(13-25(29)40)28-23(32)14-34-30(38-28)37-26-9-6-19-16-39(27(41)15-33-3)11-10-24(19)36-26/h6,9,12-14,17,21,33H,4-5,7-8,10-11,15-16H2,1-3H3,(H,34,36,37,38).
What are the key properties of 1-[2-[[5-fluoro-4-[7-fluoro-2-methyl-3-(4-methylcyclohexyl)benzimidazol-5-yl]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(methylamino)ethanone?
1-[2-[[5-fluoro-4-[7-fluoro-2-methyl-3-(4-methylcyclohexyl)benzimidazol-5-yl]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(methylamino)ethanone has a molecular weight of 560.65 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-fluoro-4-[7-fluoro-2-methyl-3-(4-methylcyclohexyl)benzimidazol-5-yl]pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(methylamino)ethanone is sourced from PubChem (CID 130196844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).