N-(5-bromo-2-pyridinyl)-4-[4-[[2-[4-(hydroxymethyl)phenyl]acetyl]amino]phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide

C37H32BrN7O3S — CID 67040204

About N-(5-bromo-2-pyridinyl)-4-[4-[[2-[4-(hydroxymethyl)phenyl]acetyl]amino]phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide

N-(5-bromo-2-pyridinyl)-4-[4-[[2-[4-(hydroxymethyl)phenyl]acetyl]amino]phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide (PubChem CID 67040204) has the molecular formula C37H32BrN7O3S and a molecular weight of 734.68 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-4-[4-[[2-[4-(hydroxymethyl)phenyl]acetyl]amino]phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide.

Molecular Properties

• Compound Name: N-(5-bromo-2-pyridinyl)-4-[4-[[2-[4-(hydroxymethyl)phenyl]acetyl]amino]phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
• PubChem CID: 67040204
• Molecular Formula: C37H32BrN7O3S
• Molecular Weight: 734.68 g/mol
• Exact Mass: 733.15
• IUPAC Name: N-(5-bromo-2-pyridinyl)-4-[4-[[2-[4-(hydroxymethyl)phenyl]acetyl]amino]phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide
• SMILES: CC(C)c1ccc2c(Nc3cc(C(=O)Nc4ccc(Br)cn4)ccc3Sc3ccc(NC(=O)Cc4ccc(CO)cc4)cc3)ncnc2n1
• InChI: InChI=1S/C37H32BrN7O3S/c1-22(2)30-14-13-29-35(43-30)40-21-41-36(29)44-31-18-25(37(48)45-33-16-8-26(38)19-39-33)7-15-32(31)49-28-11-9-27(10-12-28)42-34(47)17-23-3-5-24(20-46)6-4-23/h3-16,18-19,21-22,46H,17,20H2,1-2H3,(H,42,47)(H,39,45,48)(H,40,41,43,44)
• InChIKey: VTJPLCDHKMDZDH-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 142.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.68
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-4-[4-[[2-[4-(hydroxymethyl)phenyl]acetyl]amino]phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?

The IUPAC name of N-(5-bromo-2-pyridinyl)-4-[4-[[2-[4-(hydroxymethyl)phenyl]acetyl]amino]phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide (CID 67040204) is N-(5-bromo-2-pyridinyl)-4-[4-[[2-[4-(hydroxymethyl)phenyl]acetyl]amino]phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide.

What is the SMILES notation for N-(5-bromo-2-pyridinyl)-4-[4-[[2-[4-(hydroxymethyl)phenyl]acetyl]amino]phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?

The canonical SMILES for N-(5-bromo-2-pyridinyl)-4-[4-[[2-[4-(hydroxymethyl)phenyl]acetyl]amino]phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide is CC(C)c1ccc2c(Nc3cc(C(=O)Nc4ccc(Br)cn4)ccc3Sc3ccc(NC(=O)Cc4ccc(CO)cc4)cc3)ncnc2n1.

What is the InChIKey of N-(5-bromo-2-pyridinyl)-4-[4-[[2-[4-(hydroxymethyl)phenyl]acetyl]amino]phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?

The InChIKey is VTJPLCDHKMDZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32BrN7O3S/c1-22(2)30-14-13-29-35(43-30)40-21-41-36(29)44-31-18-25(37(48)45-33-16-8-26(38)19-39-33)7-15-32(31)49-28-11-9-27(10-12-28)42-34(47)17-23-3-5-24(20-46)6-4-23/h3-16,18-19,21-22,46H,17,20H2,1-2H3,(H,42,47)(H,39,45,48)(H,40,41,43,44).

What are the key properties of N-(5-bromo-2-pyridinyl)-4-[4-[[2-[4-(hydroxymethyl)phenyl]acetyl]amino]phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide?

N-(5-bromo-2-pyridinyl)-4-[4-[[2-[4-(hydroxymethyl)phenyl]acetyl]amino]phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide has a molecular weight of 734.68 g/mol, XLogP of 8.13, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-bromo-2-pyridinyl)-4-[4-[[2-[4-(hydroxymethyl)phenyl]acetyl]amino]phenyl]sulfanyl-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]benzamide is sourced from PubChem (CID 67040204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).