N-(5-bromo-2-pyridinyl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-4-[4-(1H-pyrrol-3-yl)phenyl]sulfanylbenzamide

C32H26BrN7OS — CID 69264312

About N-(5-bromo-2-pyridinyl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-4-[4-(1H-pyrrol-3-yl)phenyl]sulfanylbenzamide

N-(5-bromo-2-pyridinyl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-4-[4-(1H-pyrrol-3-yl)phenyl]sulfanylbenzamide (PubChem CID 69264312) has the molecular formula C32H26BrN7OS and a molecular weight of 636.58 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-4-[4-(1H-pyrrol-3-yl)phenyl]sulfanylbenzamide.

Molecular Properties

• Compound Name: N-(5-bromo-2-pyridinyl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-4-[4-(1H-pyrrol-3-yl)phenyl]sulfanylbenzamide
• PubChem CID: 69264312
• Molecular Formula: C32H26BrN7OS
• Molecular Weight: 636.58 g/mol
• Exact Mass: 635.11
• IUPAC Name: N-(5-bromo-2-pyridinyl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-4-[4-(1H-pyrrol-3-yl)phenyl]sulfanylbenzamide
• SMILES: CC(C)c1ccc2c(Nc3cc(C(=O)Nc4ccc(Br)cn4)ccc3Sc3ccc(-c4cc[nH]c4)cc3)ncnc2n1
• InChI: InChI=1S/C32H26BrN7OS/c1-19(2)26-10-9-25-30(38-26)36-18-37-31(25)39-27-15-21(32(41)40-29-12-6-23(33)17-35-29)5-11-28(27)42-24-7-3-20(4-8-24)22-13-14-34-16-22/h3-19,34H,1-2H3,(H,35,40,41)(H,36,37,38,39)
• InChIKey: LLGRZFOECGFRGX-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 108.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.58
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-4-[4-(1H-pyrrol-3-yl)phenyl]sulfanylbenzamide?

The IUPAC name of N-(5-bromo-2-pyridinyl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-4-[4-(1H-pyrrol-3-yl)phenyl]sulfanylbenzamide (CID 69264312) is N-(5-bromo-2-pyridinyl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-4-[4-(1H-pyrrol-3-yl)phenyl]sulfanylbenzamide.

What is the SMILES notation for N-(5-bromo-2-pyridinyl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-4-[4-(1H-pyrrol-3-yl)phenyl]sulfanylbenzamide?

The canonical SMILES for N-(5-bromo-2-pyridinyl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-4-[4-(1H-pyrrol-3-yl)phenyl]sulfanylbenzamide is CC(C)c1ccc2c(Nc3cc(C(=O)Nc4ccc(Br)cn4)ccc3Sc3ccc(-c4cc[nH]c4)cc3)ncnc2n1.

What is the InChIKey of N-(5-bromo-2-pyridinyl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-4-[4-(1H-pyrrol-3-yl)phenyl]sulfanylbenzamide?

The InChIKey is LLGRZFOECGFRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26BrN7OS/c1-19(2)26-10-9-25-30(38-26)36-18-37-31(25)39-27-15-21(32(41)40-29-12-6-23(33)17-35-29)5-11-28(27)42-24-7-3-20(4-8-24)22-13-14-34-16-22/h3-19,34H,1-2H3,(H,35,40,41)(H,36,37,38,39).

What are the key properties of N-(5-bromo-2-pyridinyl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-4-[4-(1H-pyrrol-3-yl)phenyl]sulfanylbenzamide?

N-(5-bromo-2-pyridinyl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-4-[4-(1H-pyrrol-3-yl)phenyl]sulfanylbenzamide has a molecular weight of 636.58 g/mol, XLogP of 8.45, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-bromo-2-pyridinyl)-3-[(7-propan-2-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-4-[4-(1H-pyrrol-3-yl)phenyl]sulfanylbenzamide is sourced from PubChem (CID 69264312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).