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

C29H32N8O2S — CID 10312544

IUPAC3-[[4-[[2-(4-tert-butylanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCN(c1ccc2c(c1)nc(Nc1ccc(C(C)(C)C)cc1)n2C)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1
InChIInChI=1S/C29H32N8O2S/c1-29(2,3)19-9-11-20(12-10-19)33-28-34-24-18-22(13-14-25(24)37(28)5)36(4)26-15-16-31-27(35-26)32-21-7-6-8-23(17-21)40(30,38)39/h6-18H,1-5H3,(H,33,34)(H2,30,38,39)(H,31,32,35)
InChIKeyGDYWDCSTSZQTFL-UHFFFAOYSA-N
MW556.70 g/mol
LogP5.56
Rot. Bonds7

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

3-[[4-[[2-(4-tert-butylanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 10312544) has the molecular formula C29H32N8O2S and a molecular weight of 556.70 g/mol. Its IUPAC name is 3-[[4-[[2-(4-tert-butylanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[4-[[2-(4-tert-butylanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID10312544
Molecular FormulaC29H32N8O2S
Molecular Weight556.70 g/mol
Exact Mass556.24
IUPAC Name3-[[4-[[2-(4-tert-butylanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCN(c1ccc2c(c1)nc(Nc1ccc(C(C)(C)C)cc1)n2C)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1
InChIInChI=1S/C29H32N8O2S/c1-29(2,3)19-9-11-20(12-10-19)33-28-34-24-18-22(13-14-25(24)37(28)5)36(4)26-15-16-31-27(35-26)32-21-7-6-8-23(17-21)40(30,38)39/h6-18H,1-5H3,(H,33,34)(H2,30,38,39)(H,31,32,35)
InChIKeyGDYWDCSTSZQTFL-UHFFFAOYSA-N
XLogP5.56
TPSA131.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.70
LogP ≤ 55.56
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-tert-butylanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[4-[[2-(4-tert-butylanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide (CID 10312544) is 3-[[4-[[2-(4-tert-butylanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[4-[[2-(4-tert-butylanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[4-[[2-(4-tert-butylanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide is CN(c1ccc2c(c1)nc(Nc1ccc(C(C)(C)C)cc1)n2C)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1.
What is the InChIKey of 3-[[4-[[2-(4-tert-butylanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is GDYWDCSTSZQTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8O2S/c1-29(2,3)19-9-11-20(12-10-19)33-28-34-24-18-22(13-14-25(24)37(28)5)36(4)26-15-16-31-27(35-26)32-21-7-6-8-23(17-21)40(30,38)39/h6-18H,1-5H3,(H,33,34)(H2,30,38,39)(H,31,32,35).
What are the key properties of 3-[[4-[[2-(4-tert-butylanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide?
3-[[4-[[2-(4-tert-butylanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 556.70 g/mol, XLogP of 5.56, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[2-(4-tert-butylanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 10312544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).