2,2,2-trichloroethyl N-[4-[4-[(5-bromo-2-pyridinyl)carbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate

C31H25BrCl3N7O3S — CID 67040673

About 2,2,2-trichloroethyl N-[4-[4-[(5-bromo-2-pyridinyl)carbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate

2,2,2-trichloroethyl N-[4-[4-[(5-bromo-2-pyridinyl)carbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate (PubChem CID 67040673) has the molecular formula C31H25BrCl3N7O3S and a molecular weight of 761.92 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[4-[4-[(5-bromo-2-pyridinyl)carbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl N-[4-[4-[(5-bromo-2-pyridinyl)carbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate
• PubChem CID: 67040673
• Molecular Formula: C31H25BrCl3N7O3S
• Molecular Weight: 761.92 g/mol
• Exact Mass: 759.00
• IUPAC Name: 2,2,2-trichloroethyl N-[4-[4-[(5-bromo-2-pyridinyl)carbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate
• SMILES: CC(C)c1ccc2c(Nc3cc(C(=O)Nc4ccc(Br)cn4)ccc3Sc3ccc(NC(=O)OCC(Cl)(Cl)Cl)cc3)ncnc2n1
• InChI: InChI=1S/C31H25BrCl3N7O3S/c1-17(2)23-10-9-22-27(40-23)37-16-38-28(22)41-24-13-18(29(43)42-26-12-4-19(32)14-36-26)3-11-25(24)46-21-7-5-20(6-8-21)39-30(44)45-15-31(33,34)35/h3-14,16-17H,15H2,1-2H3,(H,39,44)(H,36,42,43)(H,37,38,40,41)
• InChIKey: PELWFKZIPMQDDR-UHFFFAOYSA-N
• XLogP: 9.37
• TPSA: 131.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.92
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-[4-[4-[(5-bromo-2-pyridinyl)carbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate?

The IUPAC name of 2,2,2-trichloroethyl N-[4-[4-[(5-bromo-2-pyridinyl)carbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate (CID 67040673) is 2,2,2-trichloroethyl N-[4-[4-[(5-bromo-2-pyridinyl)carbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate.

What is the SMILES notation for 2,2,2-trichloroethyl N-[4-[4-[(5-bromo-2-pyridinyl)carbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate?

The canonical SMILES for 2,2,2-trichloroethyl N-[4-[4-[(5-bromo-2-pyridinyl)carbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate is CC(C)c1ccc2c(Nc3cc(C(=O)Nc4ccc(Br)cn4)ccc3Sc3ccc(NC(=O)OCC(Cl)(Cl)Cl)cc3)ncnc2n1.

What is the InChIKey of 2,2,2-trichloroethyl N-[4-[4-[(5-bromo-2-pyridinyl)carbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate?

The InChIKey is PELWFKZIPMQDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25BrCl3N7O3S/c1-17(2)23-10-9-22-27(40-23)37-16-38-28(22)41-24-13-18(29(43)42-26-12-4-19(32)14-36-26)3-11-25(24)46-21-7-5-20(6-8-21)39-30(44)45-15-31(33,34)35/h3-14,16-17H,15H2,1-2H3,(H,39,44)(H,36,42,43)(H,37,38,40,41).

What are the key properties of 2,2,2-trichloroethyl N-[4-[4-[(5-bromo-2-pyridinyl)carbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate?

2,2,2-trichloroethyl N-[4-[4-[(5-bromo-2-pyridinyl)carbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate has a molecular weight of 761.92 g/mol, XLogP of 9.37, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl N-[4-[4-[(5-bromo-2-pyridinyl)carbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]carbamate is sourced from PubChem (CID 67040673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).