N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-[methyl-[2-(trimethyl-λ4-sulfanyl)ethyl]amino]ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine

C32H44F2N8S — CID 146610110

About N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-[methyl-[2-(trimethyl-λ4-sulfanyl)ethyl]amino]ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine

N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-[methyl-[2-(trimethyl-λ4-sulfanyl)ethyl]amino]ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine (PubChem CID 146610110) has the molecular formula C32H44F2N8S and a molecular weight of 610.82 g/mol. Its IUPAC name is N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-[methyl-[2-(trimethyl-λ4-sulfanyl)ethyl]amino]ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine.

Molecular Properties

• Compound Name: N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-[methyl-[2-(trimethyl-λ4-sulfanyl)ethyl]amino]ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine
• PubChem CID: 146610110
• Molecular Formula: C32H44F2N8S
• Molecular Weight: 610.82 g/mol
• Exact Mass: 610.34
• IUPAC Name: N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-[methyl-[2-(trimethyl-λ4-sulfanyl)ethyl]amino]ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine
• SMILES: Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)CCS(C)(C)C)C5)ncc3F)cc2n1C(C)(C)C
• InChI: InChI=1S/C32H44F2N8S/c1-21-36-30-24(33)17-23(18-27(30)42(21)32(2,3)4)29-25(34)19-35-31(39-29)38-28-10-9-22-20-41(12-11-26(22)37-28)14-13-40(5)15-16-43(6,7)8/h9-10,17-19H,11-16,20H2,1-8H3,(H,35,37,38,39)
• InChIKey: CFLFRHSHIFBKLH-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 75.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.82
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-[methyl-[2-(trimethyl-λ4-sulfanyl)ethyl]amino]ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine?

The IUPAC name of N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-[methyl-[2-(trimethyl-λ4-sulfanyl)ethyl]amino]ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine (CID 146610110) is N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-[methyl-[2-(trimethyl-λ4-sulfanyl)ethyl]amino]ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine.

What is the SMILES notation for N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-[methyl-[2-(trimethyl-λ4-sulfanyl)ethyl]amino]ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine?

The canonical SMILES for N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-[methyl-[2-(trimethyl-λ4-sulfanyl)ethyl]amino]ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine is Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)CCS(C)(C)C)C5)ncc3F)cc2n1C(C)(C)C.

What is the InChIKey of N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-[methyl-[2-(trimethyl-λ4-sulfanyl)ethyl]amino]ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine?

The InChIKey is CFLFRHSHIFBKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44F2N8S/c1-21-36-30-24(33)17-23(18-27(30)42(21)32(2,3)4)29-25(34)19-35-31(39-29)38-28-10-9-22-20-41(12-11-26(22)37-28)14-13-40(5)15-16-43(6,7)8/h9-10,17-19H,11-16,20H2,1-8H3,(H,35,37,38,39).

What are the key properties of N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-[methyl-[2-(trimethyl-λ4-sulfanyl)ethyl]amino]ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine?

N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-[methyl-[2-(trimethyl-λ4-sulfanyl)ethyl]amino]ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine has a molecular weight of 610.82 g/mol, XLogP of 5.96, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-[methyl-[2-(trimethyl-λ4-sulfanyl)ethyl]amino]ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine is sourced from PubChem (CID 146610110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).