3-[6-[[[2-[3-(dimethylamino)phenyl]-1,6-dimethylbenzimidazol-5-yl]-(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]-(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]-5-methyl-1H-benzimidazol-2-yl]-N,N-dimethylaniline

C49H44N12S2 — CID 137001219

IUPAC3-[6-[[[2-[3-(dimethylamino)phenyl]-1,6-dimethylbenzimidazol-5-yl]-(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]-(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]-5-methyl-1H-benzimidazol-2-yl]-N,N-dimethylaniline
SMILESCc1cc2c(cc1N(c1nc(-c3ccncc3)cs1)N(c1nc(-c3cccnc3)cs1)c1cc3[nH]c(-c4cccc(N(C)C)c4)nc3cc1C)nc(-c1cccc(N(C)C)c1)n2C
InChIInChI=1S/C49H44N12S2/c1-30-21-38-39(53-46(52-38)33-11-8-14-36(23-33)57(3)4)25-43(30)60(49-56-42(29-63-49)35-13-10-18-51-27-35)61(48-55-41(28-62-48)32-16-19-50-20-17-32)44-26-40-45(22-31(44)2)59(7)47(54-40)34-12-9-15-37(24-34)58(5)6/h8-29H,1-7H3,(H,52,53)
InChIKeyDFNLSLMHTXVGTP-UHFFFAOYSA-N
MW865.11 g/mol
LogP11.46
Rot. Bonds11

About 3-[6-[[[2-[3-(dimethylamino)phenyl]-1,6-dimethylbenzimidazol-5-yl]-(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]-(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]-5-methyl-1H-benzimidazol-2-yl]-N,N-dimethylaniline

3-[6-[[[2-[3-(dimethylamino)phenyl]-1,6-dimethylbenzimidazol-5-yl]-(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]-(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]-5-methyl-1H-benzimidazol-2-yl]-N,N-dimethylaniline (PubChem CID 137001219) has the molecular formula C49H44N12S2 and a molecular weight of 865.11 g/mol. Its IUPAC name is 3-[6-[[[2-[3-(dimethylamino)phenyl]-1,6-dimethylbenzimidazol-5-yl]-(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]-(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]-5-methyl-1H-benzimidazol-2-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name3-[6-[[[2-[3-(dimethylamino)phenyl]-1,6-dimethylbenzimidazol-5-yl]-(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]-(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]-5-methyl-1H-benzimidazol-2-yl]-N,N-dimethylaniline
PubChem CID137001219
Molecular FormulaC49H44N12S2
Molecular Weight865.11 g/mol
Exact Mass864.33
IUPAC Name3-[6-[[[2-[3-(dimethylamino)phenyl]-1,6-dimethylbenzimidazol-5-yl]-(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]-(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]-5-methyl-1H-benzimidazol-2-yl]-N,N-dimethylaniline
SMILESCc1cc2c(cc1N(c1nc(-c3ccncc3)cs1)N(c1nc(-c3cccnc3)cs1)c1cc3[nH]c(-c4cccc(N(C)C)c4)nc3cc1C)nc(-c1cccc(N(C)C)c1)n2C
InChIInChI=1S/C49H44N12S2/c1-30-21-38-39(53-46(52-38)33-11-8-14-36(23-33)57(3)4)25-43(30)60(49-56-42(29-63-49)35-13-10-18-51-27-35)61(48-55-41(28-62-48)32-16-19-50-20-17-32)44-26-40-45(22-31(44)2)59(7)47(54-40)34-12-9-15-37(24-34)58(5)6/h8-29H,1-7H3,(H,52,53)
InChIKeyDFNLSLMHTXVGTP-UHFFFAOYSA-N
XLogP11.46
TPSA111.02 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500865.11
LogP ≤ 511.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[6-[[[2-[3-(dimethylamino)phenyl]-1,6-dimethylbenzimidazol-5-yl]-(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]-(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]-5-methyl-1H-benzimidazol-2-yl]-N,N-dimethylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 135441185
CID 135441185
CID 90466088
CID 90466088
CID 90466379
CID 90466379
CID 90466662
CID 90466662
CID 90466814
CID 90466814
CID 90466815
CID 90466815
CID 90467112
CID 90467112
CID 90467115
CID 90467115
CID 90467116
CID 90467116
CID 90467541
CID 90467541
CID 90467684
CID 90467684
CID 90467687
CID 90467687

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[[2-[3-(dimethylamino)phenyl]-1,6-dimethylbenzimidazol-5-yl]-(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]-(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]-5-methyl-1H-benzimidazol-2-yl]-N,N-dimethylaniline?
The IUPAC name of 3-[6-[[[2-[3-(dimethylamino)phenyl]-1,6-dimethylbenzimidazol-5-yl]-(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]-(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]-5-methyl-1H-benzimidazol-2-yl]-N,N-dimethylaniline (CID 137001219) is 3-[6-[[[2-[3-(dimethylamino)phenyl]-1,6-dimethylbenzimidazol-5-yl]-(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]-(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]-5-methyl-1H-benzimidazol-2-yl]-N,N-dimethylaniline.
What is the SMILES notation for 3-[6-[[[2-[3-(dimethylamino)phenyl]-1,6-dimethylbenzimidazol-5-yl]-(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]-(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]-5-methyl-1H-benzimidazol-2-yl]-N,N-dimethylaniline?
The canonical SMILES for 3-[6-[[[2-[3-(dimethylamino)phenyl]-1,6-dimethylbenzimidazol-5-yl]-(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]-(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]-5-methyl-1H-benzimidazol-2-yl]-N,N-dimethylaniline is Cc1cc2c(cc1N(c1nc(-c3ccncc3)cs1)N(c1nc(-c3cccnc3)cs1)c1cc3[nH]c(-c4cccc(N(C)C)c4)nc3cc1C)nc(-c1cccc(N(C)C)c1)n2C.
What is the InChIKey of 3-[6-[[[2-[3-(dimethylamino)phenyl]-1,6-dimethylbenzimidazol-5-yl]-(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]-(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]-5-methyl-1H-benzimidazol-2-yl]-N,N-dimethylaniline?
The InChIKey is DFNLSLMHTXVGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H44N12S2/c1-30-21-38-39(53-46(52-38)33-11-8-14-36(23-33)57(3)4)25-43(30)60(49-56-42(29-63-49)35-13-10-18-51-27-35)61(48-55-41(28-62-48)32-16-19-50-20-17-32)44-26-40-45(22-31(44)2)59(7)47(54-40)34-12-9-15-37(24-34)58(5)6/h8-29H,1-7H3,(H,52,53).
What are the key properties of 3-[6-[[[2-[3-(dimethylamino)phenyl]-1,6-dimethylbenzimidazol-5-yl]-(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]-(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]-5-methyl-1H-benzimidazol-2-yl]-N,N-dimethylaniline?
3-[6-[[[2-[3-(dimethylamino)phenyl]-1,6-dimethylbenzimidazol-5-yl]-(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]-(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]-5-methyl-1H-benzimidazol-2-yl]-N,N-dimethylaniline has a molecular weight of 865.11 g/mol, XLogP of 11.46, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[[2-[3-(dimethylamino)phenyl]-1,6-dimethylbenzimidazol-5-yl]-(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]-(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]-5-methyl-1H-benzimidazol-2-yl]-N,N-dimethylaniline is sourced from PubChem (CID 137001219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).