3-[[4-[[2-[(4-chlorophenyl)methylamino]-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide

C26H25ClN8O2S — CID 10289915

IUPAC3-[[4-[[2-[(4-chlorophenyl)methylamino]-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCN(c1ccc2c(c1)nc(NCc1ccc(Cl)cc1)n2C)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1
InChIInChI=1S/C26H25ClN8O2S/c1-34(24-12-13-29-25(33-24)31-19-4-3-5-21(14-19)38(28,36)37)20-10-11-23-22(15-20)32-26(35(23)2)30-16-17-6-8-18(27)9-7-17/h3-15H,16H2,1-2H3,(H,30,32)(H2,28,36,37)(H,29,31,33)
InChIKeyHSWOIKBIQNJRFP-UHFFFAOYSA-N
MW549.06 g/mol
LogP4.79
Rot. Bonds8

About 3-[[4-[[2-[(4-chlorophenyl)methylamino]-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide

3-[[4-[[2-[(4-chlorophenyl)methylamino]-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 10289915) has the molecular formula C26H25ClN8O2S and a molecular weight of 549.06 g/mol. Its IUPAC name is 3-[[4-[[2-[(4-chlorophenyl)methylamino]-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[4-[[2-[(4-chlorophenyl)methylamino]-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID10289915
Molecular FormulaC26H25ClN8O2S
Molecular Weight549.06 g/mol
Exact Mass548.15
IUPAC Name3-[[4-[[2-[(4-chlorophenyl)methylamino]-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCN(c1ccc2c(c1)nc(NCc1ccc(Cl)cc1)n2C)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1
InChIInChI=1S/C26H25ClN8O2S/c1-34(24-12-13-29-25(33-24)31-19-4-3-5-21(14-19)38(28,36)37)20-10-11-23-22(15-20)32-26(35(23)2)30-16-17-6-8-18(27)9-7-17/h3-15H,16H2,1-2H3,(H,30,32)(H2,28,36,37)(H,29,31,33)
InChIKeyHSWOIKBIQNJRFP-UHFFFAOYSA-N
XLogP4.79
TPSA131.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.06
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[2-[(4-chlorophenyl)methylamino]-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[4-[[2-[(4-chlorophenyl)methylamino]-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide (CID 10289915) is 3-[[4-[[2-[(4-chlorophenyl)methylamino]-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[4-[[2-[(4-chlorophenyl)methylamino]-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[4-[[2-[(4-chlorophenyl)methylamino]-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide is CN(c1ccc2c(c1)nc(NCc1ccc(Cl)cc1)n2C)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1.
What is the InChIKey of 3-[[4-[[2-[(4-chlorophenyl)methylamino]-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is HSWOIKBIQNJRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN8O2S/c1-34(24-12-13-29-25(33-24)31-19-4-3-5-21(14-19)38(28,36)37)20-10-11-23-22(15-20)32-26(35(23)2)30-16-17-6-8-18(27)9-7-17/h3-15H,16H2,1-2H3,(H,30,32)(H2,28,36,37)(H,29,31,33).
What are the key properties of 3-[[4-[[2-[(4-chlorophenyl)methylamino]-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide?
3-[[4-[[2-[(4-chlorophenyl)methylamino]-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 549.06 g/mol, XLogP of 4.79, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[2-[(4-chlorophenyl)methylamino]-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 10289915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).