5,6-difluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-N-[(1R,3R,6S)-6-[3-(pyrrolidin-1-ylmethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]-1H-benzimidazol-2-amine

C33H44F2N6 — CID 11410430

About 5,6-difluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-N-[(1R,3R,6S)-6-[3-(pyrrolidin-1-ylmethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]-1H-benzimidazol-2-amine

5,6-difluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-N-[(1R,3R,6S)-6-[3-(pyrrolidin-1-ylmethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]-1H-benzimidazol-2-amine (PubChem CID 11410430) has the molecular formula C33H44F2N6 and a molecular weight of 562.75 g/mol. Its IUPAC name is 5,6-difluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-N-[(1R,3R,6S)-6-[3-(pyrrolidin-1-ylmethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]-1H-benzimidazol-2-amine.

Molecular Properties

• Compound Name: 5,6-difluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-N-[(1R,3R,6S)-6-[3-(pyrrolidin-1-ylmethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]-1H-benzimidazol-2-amine
• PubChem CID: 11410430
• Molecular Formula: C33H44F2N6
• Molecular Weight: 562.75 g/mol
• Exact Mass: 562.36
• IUPAC Name: 5,6-difluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-N-[(1R,3R,6S)-6-[3-(pyrrolidin-1-ylmethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]-1H-benzimidazol-2-amine
• SMILES: CN1CCN(CCCN(c2nc3cc(F)c(F)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(CN5CCCC5)c4)C[C@@H]3C2)CC1
• InChI: InChI=1S/C33H44F2N6/c1-38-14-16-39(17-15-38)12-5-13-41(32-36-30-20-28(34)29(35)21-31(30)37-32)27-8-9-33(22-26(33)19-27)25-7-4-6-24(18-25)23-40-10-2-3-11-40/h4,6-7,18,20-21,26-27H,2-3,5,8-17,19,22-23H2,1H3,(H,36,37)/t26-,27+,33+/m0/s1
• InChIKey: YBAMUENHBJVFDO-CLTMYIMISA-N
• XLogP: 5.39
• TPSA: 41.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.75
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-N-[(1R,3R,6S)-6-[3-(pyrrolidin-1-ylmethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]-1H-benzimidazol-2-amine?

The IUPAC name of 5,6-difluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-N-[(1R,3R,6S)-6-[3-(pyrrolidin-1-ylmethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]-1H-benzimidazol-2-amine (CID 11410430) is 5,6-difluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-N-[(1R,3R,6S)-6-[3-(pyrrolidin-1-ylmethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]-1H-benzimidazol-2-amine.

What is the SMILES notation for 5,6-difluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-N-[(1R,3R,6S)-6-[3-(pyrrolidin-1-ylmethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]-1H-benzimidazol-2-amine?

The canonical SMILES for 5,6-difluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-N-[(1R,3R,6S)-6-[3-(pyrrolidin-1-ylmethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]-1H-benzimidazol-2-amine is CN1CCN(CCCN(c2nc3cc(F)c(F)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(CN5CCCC5)c4)C[C@@H]3C2)CC1.

What is the InChIKey of 5,6-difluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-N-[(1R,3R,6S)-6-[3-(pyrrolidin-1-ylmethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]-1H-benzimidazol-2-amine?

The InChIKey is YBAMUENHBJVFDO-CLTMYIMISA-N. The full InChI is InChI=1S/C33H44F2N6/c1-38-14-16-39(17-15-38)12-5-13-41(32-36-30-20-28(34)29(35)21-31(30)37-32)27-8-9-33(22-26(33)19-27)25-7-4-6-24(18-25)23-40-10-2-3-11-40/h4,6-7,18,20-21,26-27H,2-3,5,8-17,19,22-23H2,1H3,(H,36,37)/t26-,27+,33+/m0/s1.

What are the key properties of 5,6-difluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-N-[(1R,3R,6S)-6-[3-(pyrrolidin-1-ylmethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]-1H-benzimidazol-2-amine?

5,6-difluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-N-[(1R,3R,6S)-6-[3-(pyrrolidin-1-ylmethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]-1H-benzimidazol-2-amine has a molecular weight of 562.75 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6-difluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-N-[(1R,3R,6S)-6-[3-(pyrrolidin-1-ylmethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]-1H-benzimidazol-2-amine is sourced from PubChem (CID 11410430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).