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

IUPACtert-butyl N-(4-methoxyphenyl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]carbamate
SMILESCOc1ccc(N(C(=O)OC(C)(C)C)c2nc3cc(N(C)c4ccnc(Nc5ccc(CS(C)(=O)=O)cc5)n4)ccc3n2C)cc1
InChIInChI=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)
InChIKeySTWRZZDDHGYJHE-UHFFFAOYSA-N
MW643.77 g/mol
LogP6.50
Rot. Bonds9

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 Nametert-butyl N-(4-methoxyphenyl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]carbamate
PubChem CID10197043
Molecular FormulaC33H37N7O5S
Molecular Weight643.77 g/mol
Exact Mass643.26
IUPAC Nametert-butyl N-(4-methoxyphenyl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]carbamate
SMILESCOc1ccc(N(C(=O)OC(C)(C)C)c2nc3cc(N(C)c4ccnc(Nc5ccc(CS(C)(=O)=O)cc5)n4)ccc3n2C)cc1
InChIInChI=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)
InChIKeySTWRZZDDHGYJHE-UHFFFAOYSA-N
XLogP6.50
TPSA131.78 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500643.77
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

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

Launch Full Analysis

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).