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

C31H42F2N6 — CID 11410080

IUPACN-[(1R,3R,6S)-6-[3-[(dimethylamino)methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]-5,6-difluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine
SMILESCN(C)Cc1cccc([C@]23CC[C@@H](N(CCCN4CCN(C)CC4)c4nc5cc(F)c(F)cc5[nH]4)C[C@H]2C3)c1
InChIInChI=1S/C31H42F2N6/c1-36(2)21-22-6-4-7-23(16-22)31-9-8-25(17-24(31)20-31)39(11-5-10-38-14-12-37(3)13-15-38)30-34-28-18-26(32)27(33)19-29(28)35-30/h4,6-7,16,18-19,24-25H,5,8-15,17,20-21H2,1-3H3,(H,34,35)/t24-,25+,31+/m0/s1
InChIKeyUHWJCLZESHKMAC-NVDQFQLTSA-N
MW536.72 g/mol
LogP4.86
Rot. Bonds9

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

N-[(1R,3R,6S)-6-[3-[(dimethylamino)methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]-5,6-difluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine (PubChem CID 11410080) has the molecular formula C31H42F2N6 and a molecular weight of 536.72 g/mol. Its IUPAC name is N-[(1R,3R,6S)-6-[3-[(dimethylamino)methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]-5,6-difluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-[(1R,3R,6S)-6-[3-[(dimethylamino)methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]-5,6-difluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine
PubChem CID11410080
Molecular FormulaC31H42F2N6
Molecular Weight536.72 g/mol
Exact Mass536.34
IUPAC NameN-[(1R,3R,6S)-6-[3-[(dimethylamino)methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]-5,6-difluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine
SMILESCN(C)Cc1cccc([C@]23CC[C@@H](N(CCCN4CCN(C)CC4)c4nc5cc(F)c(F)cc5[nH]4)C[C@H]2C3)c1
InChIInChI=1S/C31H42F2N6/c1-36(2)21-22-6-4-7-23(16-22)31-9-8-25(17-24(31)20-31)39(11-5-10-38-14-12-37(3)13-15-38)30-34-28-18-26(32)27(33)19-29(28)35-30/h4,6-7,16,18-19,24-25H,5,8-15,17,20-21H2,1-3H3,(H,34,35)/t24-,25+,31+/m0/s1
InChIKeyUHWJCLZESHKMAC-NVDQFQLTSA-N
XLogP4.86
TPSA41.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.72
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]piperidin-4-amine
CID 118057816
A-381393
CID 11301655
LasR-IN-4
CID 68671011
(1S,16R)-13-(cyclopropylmethyl)-1,6,16-trimethyl-5,7,13-triazatetracyclo[10.3.1.0^{2,10}.0^{4,8}]hexadeca-2,4(8),6,9-tetraene
CID 44591193
(1S,16R)-13-(cyclopropylmethyl)-1,5,16-trimethyl-4,6,13-triazatetracyclo[10.3.1.0^{2,10}.0^{3,7}]hexadeca-2,4,7,9-tetraene
CID 44591197
2-phenyl-6-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-benzimidazole
CID 10762475
2-[(4-benzylpiperidin-1-yl)methyl]-1H-benzimidazole
CID 667674
3-((1R,4R,6R)-4-((5,6-difluoro-1H-benzo[d]imidazol-2-yl)(3-(4-methylpiperazin-1-yl)propyl)amino)bicyclo[4.1.0]heptan-1-yl)benzaldehyde
CID 11168108
5,6-difluoro-N-(3-(4-methylpiperazin-1-yl)propyl)-N-((1R,3R,6R)-6-(3-(morpholinomethyl)phenyl)bicyclo[4.1.0]heptan-3-yl)-1H-benzo[d]imidazol-2-amine
CID 11169159
4''-[1-(5-fluoro-6-trifluoromethyl-1H-benzoimidazol-2-yl)-6-aza-spiro[2.5]oct-1-yl]-biphenyl-3-carbonitrile
CID 11191034
3-((1R,4R,6R)-4-((5,6-difluoro-1H-benzo[d]imidazol-2-yl)(3-(4-methylpiperazin-1-yl)propyl)amino)bicyclo[4.1.0]heptan-1-yl)benzonitrile
CID 11272081
5,6-difluoro-N-((1R,3R,6R)-6-(3-((4-methylpiperazin-1-yl)methyl)phenyl)bicyclo[4.1.0]heptan-3-yl)-N-(3-(4-methylpiperazin-1-yl)propyl)-1H-benzo[d]imidazol-2-amine
CID 11296279

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3R,6S)-6-[3-[(dimethylamino)methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]-5,6-difluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine?
The IUPAC name of N-[(1R,3R,6S)-6-[3-[(dimethylamino)methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]-5,6-difluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine (CID 11410080) is N-[(1R,3R,6S)-6-[3-[(dimethylamino)methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]-5,6-difluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine.
What is the SMILES notation for N-[(1R,3R,6S)-6-[3-[(dimethylamino)methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]-5,6-difluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine?
The canonical SMILES for N-[(1R,3R,6S)-6-[3-[(dimethylamino)methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]-5,6-difluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine is CN(C)Cc1cccc([C@]23CC[C@@H](N(CCCN4CCN(C)CC4)c4nc5cc(F)c(F)cc5[nH]4)C[C@H]2C3)c1.
What is the InChIKey of N-[(1R,3R,6S)-6-[3-[(dimethylamino)methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]-5,6-difluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine?
The InChIKey is UHWJCLZESHKMAC-NVDQFQLTSA-N. The full InChI is InChI=1S/C31H42F2N6/c1-36(2)21-22-6-4-7-23(16-22)31-9-8-25(17-24(31)20-31)39(11-5-10-38-14-12-37(3)13-15-38)30-34-28-18-26(32)27(33)19-29(28)35-30/h4,6-7,16,18-19,24-25H,5,8-15,17,20-21H2,1-3H3,(H,34,35)/t24-,25+,31+/m0/s1.
What are the key properties of N-[(1R,3R,6S)-6-[3-[(dimethylamino)methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]-5,6-difluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine?
N-[(1R,3R,6S)-6-[3-[(dimethylamino)methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]-5,6-difluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine has a molecular weight of 536.72 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3R,6S)-6-[3-[(dimethylamino)methyl]phenyl]-3-bicyclo[4.1.0]heptanyl]-5,6-difluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-1H-benzimidazol-2-amine is sourced from PubChem (CID 11410080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).