tert-butyl N-(4-methoxyphenyl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]carbamate

C33H37N7O5S — CID 10197043

About tert-butyl N-(4-methoxyphenyl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]carbamate

tert-butyl N-(4-methoxyphenyl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]carbamate (PubChem CID 10197043) has the molecular formula C33H37N7O5S and a molecular weight of 643.77 g/mol. Its IUPAC name is tert-butyl N-(4-methoxyphenyl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-(4-methoxyphenyl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]carbamate
• PubChem CID: 10197043
• Molecular Formula: C33H37N7O5S
• Molecular Weight: 643.77 g/mol
• Exact Mass: 643.26
• IUPAC Name: tert-butyl N-(4-methoxyphenyl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]carbamate
• SMILES: COc1ccc(N(C(=O)OC(C)(C)C)c2nc3cc(N(C)c4ccnc(Nc5ccc(CS(C)(=O)=O)cc5)n4)ccc3n2C)cc1
• InChI: InChI=1S/C33H37N7O5S/c1-33(2,3)45-32(41)40(24-12-15-26(44-6)16-13-24)31-36-27-20-25(14-17-28(27)39(31)5)38(4)29-18-19-34-30(37-29)35-23-10-8-22(9-11-23)21-46(7,42)43/h8-20H,21H2,1-7H3,(H,34,35,37)
• InChIKey: STWRZZDDHGYJHE-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 131.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	643.77
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-methoxyphenyl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]carbamate?

The IUPAC name of tert-butyl N-(4-methoxyphenyl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]carbamate (CID 10197043) is tert-butyl N-(4-methoxyphenyl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-(4-methoxyphenyl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]carbamate?

The canonical SMILES for tert-butyl N-(4-methoxyphenyl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]carbamate is COc1ccc(N(C(=O)OC(C)(C)C)c2nc3cc(N(C)c4ccnc(Nc5ccc(CS(C)(=O)=O)cc5)n4)ccc3n2C)cc1.

What is the InChIKey of tert-butyl N-(4-methoxyphenyl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]carbamate?

The InChIKey is STWRZZDDHGYJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N7O5S/c1-33(2,3)45-32(41)40(24-12-15-26(44-6)16-13-24)31-36-27-20-25(14-17-28(27)39(31)5)38(4)29-18-19-34-30(37-29)35-23-10-8-22(9-11-23)21-46(7,42)43/h8-20H,21H2,1-7H3,(H,34,35,37).

What are the key properties of tert-butyl N-(4-methoxyphenyl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]carbamate?

tert-butyl N-(4-methoxyphenyl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]carbamate has a molecular weight of 643.77 g/mol, XLogP of 6.50, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(4-methoxyphenyl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]carbamate is sourced from PubChem (CID 10197043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).