tert-butyl N-[4-[4-[(4-methylphenyl)methylcarbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate

C36H38N6O3S — CID 67040837

About tert-butyl N-[4-[4-[(4-methylphenyl)methylcarbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate

tert-butyl N-[4-[4-[(4-methylphenyl)methylcarbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate (PubChem CID 67040837) has the molecular formula C36H38N6O3S and a molecular weight of 634.81 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[(4-methylphenyl)methylcarbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[4-[(4-methylphenyl)methylcarbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate
• PubChem CID: 67040837
• Molecular Formula: C36H38N6O3S
• Molecular Weight: 634.81 g/mol
• Exact Mass: 634.27
• IUPAC Name: tert-butyl N-[4-[4-[(4-methylphenyl)methylcarbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate
• SMILES: Cc1ccc(CNC(=O)c2ccc(Sc3ccc(NC(=O)OC(C)(C)C)cc3)c(Nc3ncnc4nc(C(C)C)ccc34)c2)cc1
• InChI: InChI=1S/C36H38N6O3S/c1-22(2)29-17-16-28-32(41-29)38-21-39-33(28)42-30-19-25(34(43)37-20-24-9-7-23(3)8-10-24)11-18-31(30)46-27-14-12-26(13-15-27)40-35(44)45-36(4,5)6/h7-19,21-22H,20H2,1-6H3,(H,37,43)(H,40,44)(H,38,39,41,42)
• InChIKey: WYWNVCLYTLCOKS-UHFFFAOYSA-N
• XLogP: 8.63
• TPSA: 118.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.81
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-[(4-methylphenyl)methylcarbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate?

The IUPAC name of tert-butyl N-[4-[4-[(4-methylphenyl)methylcarbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate (CID 67040837) is tert-butyl N-[4-[4-[(4-methylphenyl)methylcarbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[4-[(4-methylphenyl)methylcarbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[4-[(4-methylphenyl)methylcarbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate is Cc1ccc(CNC(=O)c2ccc(Sc3ccc(NC(=O)OC(C)(C)C)cc3)c(Nc3ncnc4nc(C(C)C)ccc34)c2)cc1.

What is the InChIKey of tert-butyl N-[4-[4-[(4-methylphenyl)methylcarbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate?

The InChIKey is WYWNVCLYTLCOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N6O3S/c1-22(2)29-17-16-28-32(41-29)38-21-39-33(28)42-30-19-25(34(43)37-20-24-9-7-23(3)8-10-24)11-18-31(30)46-27-14-12-26(13-15-27)40-35(44)45-36(4,5)6/h7-19,21-22H,20H2,1-6H3,(H,37,43)(H,40,44)(H,38,39,41,42).

What are the key properties of tert-butyl N-[4-[4-[(4-methylphenyl)methylcarbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate?

tert-butyl N-[4-[4-[(4-methylphenyl)methylcarbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate has a molecular weight of 634.81 g/mol, XLogP of 8.63, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[4-[(4-methylphenyl)methylcarbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate is sourced from PubChem (CID 67040837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).