N-[4-[4-[(4-bromophenyl)carbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]pyrrolidine-2-carboxamide

C34H32BrN7O2S — CID 67040369

About N-[4-[4-[(4-bromophenyl)carbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]pyrrolidine-2-carboxamide

N-[4-[4-[(4-bromophenyl)carbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]pyrrolidine-2-carboxamide (PubChem CID 67040369) has the molecular formula C34H32BrN7O2S and a molecular weight of 682.65 g/mol. Its IUPAC name is N-[4-[4-[(4-bromophenyl)carbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-[(4-bromophenyl)carbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]pyrrolidine-2-carboxamide
• PubChem CID: 67040369
• Molecular Formula: C34H32BrN7O2S
• Molecular Weight: 682.65 g/mol
• Exact Mass: 681.15
• IUPAC Name: N-[4-[4-[(4-bromophenyl)carbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)c1ccc2c(Nc3cc(C(=O)Nc4ccc(Br)cc4)ccc3Sc3ccc(NC(=O)C4CCCN4)cc3)ncnc2n1
• InChI: InChI=1S/C34H32BrN7O2S/c1-20(2)27-15-14-26-31(41-27)37-19-38-32(26)42-29-18-21(33(43)39-23-8-6-22(35)7-9-23)5-16-30(29)45-25-12-10-24(11-13-25)40-34(44)28-4-3-17-36-28/h5-16,18-20,28,36H,3-4,17H2,1-2H3,(H,39,43)(H,40,44)(H,37,38,41,42)
• InChIKey: HBISVLVUZUYZMS-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 120.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.65
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(4-bromophenyl)carbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]pyrrolidine-2-carboxamide?

The IUPAC name of N-[4-[4-[(4-bromophenyl)carbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]pyrrolidine-2-carboxamide (CID 67040369) is N-[4-[4-[(4-bromophenyl)carbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[4-[4-[(4-bromophenyl)carbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-[4-[4-[(4-bromophenyl)carbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]pyrrolidine-2-carboxamide is CC(C)c1ccc2c(Nc3cc(C(=O)Nc4ccc(Br)cc4)ccc3Sc3ccc(NC(=O)C4CCCN4)cc3)ncnc2n1.

What is the InChIKey of N-[4-[4-[(4-bromophenyl)carbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]pyrrolidine-2-carboxamide?

The InChIKey is HBISVLVUZUYZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32BrN7O2S/c1-20(2)27-15-14-26-31(41-27)37-19-38-32(26)42-29-18-21(33(43)39-23-8-6-22(35)7-9-23)5-16-30(29)45-25-12-10-24(11-13-25)40-34(44)28-4-3-17-36-28/h5-16,18-20,28,36H,3-4,17H2,1-2H3,(H,39,43)(H,40,44)(H,37,38,41,42).

What are the key properties of N-[4-[4-[(4-bromophenyl)carbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]pyrrolidine-2-carboxamide?

N-[4-[4-[(4-bromophenyl)carbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]pyrrolidine-2-carboxamide has a molecular weight of 682.65 g/mol, XLogP of 7.75, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[(4-bromophenyl)carbamoyl]-2-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfanylphenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 67040369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).