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

C33H44F2N6O — CID 11169159

IUPAC5,6-difluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-N-[(1R,3R,6S)-6-[3-(morpholin-4-ylmethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]-1H-benzimidazol-2-amine
SMILESCN1CCN(CCCN(c2nc3cc(F)c(F)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(CN5CCOCC5)c4)C[C@@H]3C2)CC1
InChIInChI=1S/C33H44F2N6O/c1-38-10-12-39(13-11-38)8-3-9-41(32-36-30-20-28(34)29(35)21-31(30)37-32)27-6-7-33(22-26(33)19-27)25-5-2-4-24(18-25)23-40-14-16-42-17-15-40/h2,4-5,18,20-21,26-27H,3,6-17,19,22-23H2,1H3,(H,36,37)/t26-,27+,33+/m0/s1
InChIKeyICMQMWJOLNDJNP-CLTMYIMISA-N
MW578.75 g/mol
LogP4.63
Rot. Bonds9

About 5,6-difluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-N-[(1R,3R,6S)-6-[3-(morpholin-4-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-(morpholin-4-ylmethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]-1H-benzimidazol-2-amine (PubChem CID 11169159) has the molecular formula C33H44F2N6O and a molecular weight of 578.75 g/mol. Its IUPAC name is 5,6-difluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-N-[(1R,3R,6S)-6-[3-(morpholin-4-ylmethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]-1H-benzimidazol-2-amine.

Molecular Properties

Compound Name5,6-difluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-N-[(1R,3R,6S)-6-[3-(morpholin-4-ylmethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]-1H-benzimidazol-2-amine
PubChem CID11169159
Molecular FormulaC33H44F2N6O
Molecular Weight578.75 g/mol
Exact Mass578.35
IUPAC Name5,6-difluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-N-[(1R,3R,6S)-6-[3-(morpholin-4-ylmethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]-1H-benzimidazol-2-amine
SMILESCN1CCN(CCCN(c2nc3cc(F)c(F)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(CN5CCOCC5)c4)C[C@@H]3C2)CC1
InChIInChI=1S/C33H44F2N6O/c1-38-10-12-39(13-11-38)8-3-9-41(32-36-30-20-28(34)29(35)21-31(30)37-32)27-6-7-33(22-26(33)19-27)25-5-2-4-24(18-25)23-40-14-16-42-17-15-40/h2,4-5,18,20-21,26-27H,3,6-17,19,22-23H2,1H3,(H,36,37)/t26-,27+,33+/m0/s1
InChIKeyICMQMWJOLNDJNP-CLTMYIMISA-N
XLogP4.63
TPSA50.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.75
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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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-(morpholin-4-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-(morpholin-4-ylmethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]-1H-benzimidazol-2-amine (CID 11169159) is 5,6-difluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-N-[(1R,3R,6S)-6-[3-(morpholin-4-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-(morpholin-4-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-(morpholin-4-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(CN5CCOCC5)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-(morpholin-4-ylmethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]-1H-benzimidazol-2-amine?
The InChIKey is ICMQMWJOLNDJNP-CLTMYIMISA-N. The full InChI is InChI=1S/C33H44F2N6O/c1-38-10-12-39(13-11-38)8-3-9-41(32-36-30-20-28(34)29(35)21-31(30)37-32)27-6-7-33(22-26(33)19-27)25-5-2-4-24(18-25)23-40-14-16-42-17-15-40/h2,4-5,18,20-21,26-27H,3,6-17,19,22-23H2,1H3,(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-(morpholin-4-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-(morpholin-4-ylmethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]-1H-benzimidazol-2-amine has a molecular weight of 578.75 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 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-(morpholin-4-ylmethyl)phenyl]-3-bicyclo[4.1.0]heptanyl]-1H-benzimidazol-2-amine is sourced from PubChem (CID 11169159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).