N-(4-bromophenyl)-4-(4-carbamoylphenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide

C30H25BrN6O2S — CID 69023068

About N-(4-bromophenyl)-4-(4-carbamoylphenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide

N-(4-bromophenyl)-4-(4-carbamoylphenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide (PubChem CID 69023068) has the molecular formula C30H25BrN6O2S and a molecular weight of 613.54 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-(4-carbamoylphenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-4-(4-carbamoylphenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
• PubChem CID: 69023068
• Molecular Formula: C30H25BrN6O2S
• Molecular Weight: 613.54 g/mol
• Exact Mass: 612.09
• IUPAC Name: N-(4-bromophenyl)-4-(4-carbamoylphenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
• SMILES: CC(C)c1ccc2c(Nc3cc(C(=O)Nc4ccc(Br)cc4)ccc3Sc3ccc(C(N)=O)cc3)ncnc2n1
• InChI: InChI=1S/C30H25BrN6O2S/c1-17(2)24-13-12-23-28(36-24)33-16-34-29(23)37-25-15-19(30(39)35-21-8-6-20(31)7-9-21)5-14-26(25)40-22-10-3-18(4-11-22)27(32)38/h3-17H,1-2H3,(H2,32,38)(H,35,39)(H,33,34,36,37)
• InChIKey: OUIKLFCOGGROFF-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 122.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.54
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-4-(4-carbamoylphenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?

The IUPAC name of N-(4-bromophenyl)-4-(4-carbamoylphenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide (CID 69023068) is N-(4-bromophenyl)-4-(4-carbamoylphenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide.

What is the SMILES notation for N-(4-bromophenyl)-4-(4-carbamoylphenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?

The canonical SMILES for N-(4-bromophenyl)-4-(4-carbamoylphenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide is CC(C)c1ccc2c(Nc3cc(C(=O)Nc4ccc(Br)cc4)ccc3Sc3ccc(C(N)=O)cc3)ncnc2n1.

What is the InChIKey of N-(4-bromophenyl)-4-(4-carbamoylphenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?

The InChIKey is OUIKLFCOGGROFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25BrN6O2S/c1-17(2)24-13-12-23-28(36-24)33-16-34-29(23)37-25-15-19(30(39)35-21-8-6-20(31)7-9-21)5-14-26(25)40-22-10-3-18(4-11-22)27(32)38/h3-17H,1-2H3,(H2,32,38)(H,35,39)(H,33,34,36,37).

What are the key properties of N-(4-bromophenyl)-4-(4-carbamoylphenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?

N-(4-bromophenyl)-4-(4-carbamoylphenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide has a molecular weight of 613.54 g/mol, XLogP of 7.16, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromophenyl)-4-(4-carbamoylphenyl)sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide is sourced from PubChem (CID 69023068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).