2-(dimethylamino)-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]ethanone

C31H36F2N8O — CID 130196839

IUPAC2-(dimethylamino)-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]ethanone
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C(=O)CN(C)C)C5)ncc3F)cc2n1C1CCC(C)CC1
InChIInChI=1S/C31H36F2N8O/c1-18-5-8-22(9-6-18)41-19(2)35-30-23(32)13-21(14-26(30)41)29-24(33)15-34-31(38-29)37-27-10-7-20-16-40(12-11-25(20)36-27)28(42)17-39(3)4/h7,10,13-15,18,22H,5-6,8-9,11-12,16-17H2,1-4H3,(H,34,36,37,38)
InChIKeyYERVFCNDCWMBBO-UHFFFAOYSA-N
MW574.68 g/mol
LogP5.42
Rot. Bonds6

About 2-(dimethylamino)-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]ethanone

2-(dimethylamino)-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]ethanone (PubChem CID 130196839) has the molecular formula C31H36F2N8O and a molecular weight of 574.68 g/mol. Its IUPAC name is 2-(dimethylamino)-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]ethanone.

Molecular Properties

Compound Name2-(dimethylamino)-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]ethanone
PubChem CID130196839
Molecular FormulaC31H36F2N8O
Molecular Weight574.68 g/mol
Exact Mass574.30
IUPAC Name2-(dimethylamino)-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]ethanone
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C(=O)CN(C)C)C5)ncc3F)cc2n1C1CCC(C)CC1
InChIInChI=1S/C31H36F2N8O/c1-18-5-8-22(9-6-18)41-19(2)35-30-23(32)13-21(14-26(30)41)29-24(33)15-34-31(38-29)37-27-10-7-20-16-40(12-11-25(20)36-27)28(42)17-39(3)4/h7,10,13-15,18,22H,5-6,8-9,11-12,16-17H2,1-4H3,(H,34,36,37,38)
InChIKeyYERVFCNDCWMBBO-UHFFFAOYSA-N
XLogP5.42
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.68
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(dimethylamino)-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]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 2-(dimethylamino)-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]ethanone?
The IUPAC name of 2-(dimethylamino)-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]ethanone (CID 130196839) is 2-(dimethylamino)-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]ethanone.
What is the SMILES notation for 2-(dimethylamino)-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]ethanone?
The canonical SMILES for 2-(dimethylamino)-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]ethanone is Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C(=O)CN(C)C)C5)ncc3F)cc2n1C1CCC(C)CC1.
What is the InChIKey of 2-(dimethylamino)-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]ethanone?
The InChIKey is YERVFCNDCWMBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N8O/c1-18-5-8-22(9-6-18)41-19(2)35-30-23(32)13-21(14-26(30)41)29-24(33)15-34-31(38-29)37-27-10-7-20-16-40(12-11-25(20)36-27)28(42)17-39(3)4/h7,10,13-15,18,22H,5-6,8-9,11-12,16-17H2,1-4H3,(H,34,36,37,38).
What are the key properties of 2-(dimethylamino)-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]ethanone?
2-(dimethylamino)-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]ethanone has a molecular weight of 574.68 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-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]ethanone is sourced from PubChem (CID 130196839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).