tert-butyl N-[4-[4-[1-(4-methylphenyl)ethylcarbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate

C37H40N6O3S — CID 67040758

About tert-butyl N-[4-[4-[1-(4-methylphenyl)ethylcarbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate

tert-butyl N-[4-[4-[1-(4-methylphenyl)ethylcarbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate (PubChem CID 67040758) has the molecular formula C37H40N6O3S and a molecular weight of 648.83 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[1-(4-methylphenyl)ethylcarbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[4-[1-(4-methylphenyl)ethylcarbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate
• PubChem CID: 67040758
• Molecular Formula: C37H40N6O3S
• Molecular Weight: 648.83 g/mol
• Exact Mass: 648.29
• IUPAC Name: tert-butyl N-[4-[4-[1-(4-methylphenyl)ethylcarbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate
• SMILES: Cc1ccc(C(C)NC(=O)c2ccc(Sc3ccc(NC(=O)OC(C)(C)C)cc3)c(Nc3ncnc4nc(C(C)C)ccc34)c2)cc1
• InChI: InChI=1S/C37H40N6O3S/c1-22(2)30-18-17-29-33(42-30)38-21-39-34(29)43-31-20-26(35(44)40-24(4)25-10-8-23(3)9-11-25)12-19-32(31)47-28-15-13-27(14-16-28)41-36(45)46-37(5,6)7/h8-22,24H,1-7H3,(H,40,44)(H,41,45)(H,38,39,42,43)
• InChIKey: JVQOTNYDDUSFHR-UHFFFAOYSA-N
• XLogP: 9.19
• TPSA: 118.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.83
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-[1-(4-methylphenyl)ethylcarbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate?

The IUPAC name of tert-butyl N-[4-[4-[1-(4-methylphenyl)ethylcarbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate (CID 67040758) is tert-butyl N-[4-[4-[1-(4-methylphenyl)ethylcarbamoyl]-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-[1-(4-methylphenyl)ethylcarbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[4-[1-(4-methylphenyl)ethylcarbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate is Cc1ccc(C(C)NC(=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-[1-(4-methylphenyl)ethylcarbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate?

The InChIKey is JVQOTNYDDUSFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N6O3S/c1-22(2)30-18-17-29-33(42-30)38-21-39-34(29)43-31-20-26(35(44)40-24(4)25-10-8-23(3)9-11-25)12-19-32(31)47-28-15-13-27(14-16-28)41-36(45)46-37(5,6)7/h8-22,24H,1-7H3,(H,40,44)(H,41,45)(H,38,39,42,43).

What are the key properties of tert-butyl N-[4-[4-[1-(4-methylphenyl)ethylcarbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate?

tert-butyl N-[4-[4-[1-(4-methylphenyl)ethylcarbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate has a molecular weight of 648.83 g/mol, XLogP of 9.19, 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-[1-(4-methylphenyl)ethylcarbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate is sourced from PubChem (CID 67040758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).