N-[6-[4-(4,6-dimethylpyrimidin-2-yl)oxybut-2-ynoxy]-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide

C32H29N7O6S — CID 10233093

About N-[6-[4-(4,6-dimethylpyrimidin-2-yl)oxybut-2-ynoxy]-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide

N-[6-[4-(4,6-dimethylpyrimidin-2-yl)oxybut-2-ynoxy]-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide (PubChem CID 10233093) has the molecular formula C32H29N7O6S and a molecular weight of 639.69 g/mol. Its IUPAC name is N-[6-[4-(4,6-dimethylpyrimidin-2-yl)oxybut-2-ynoxy]-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide.

Molecular Properties

• Compound Name: N-[6-[4-(4,6-dimethylpyrimidin-2-yl)oxybut-2-ynoxy]-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide
• PubChem CID: 10233093
• Molecular Formula: C32H29N7O6S
• Molecular Weight: 639.69 g/mol
• Exact Mass: 639.19
• IUPAC Name: N-[6-[4-(4,6-dimethylpyrimidin-2-yl)oxybut-2-ynoxy]-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide
• SMILES: COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2ccncc2)nc1OCC#CCOc1nc(C)cc(C)n1
• InChI: InChI=1S/C32H29N7O6S/c1-21-11-12-27(34-20-21)46(40,41)39-30-28(45-26-10-6-5-9-25(26)42-4)31(38-29(37-30)24-13-15-33-16-14-24)43-17-7-8-18-44-32-35-22(2)19-23(3)36-32/h5-6,9-16,19-20H,17-18H2,1-4H3,(H,37,38,39)
• InChIKey: RHLBCADWWNBOHL-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 160.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.69
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(4,6-dimethylpyrimidin-2-yl)oxybut-2-ynoxy]-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide?

The IUPAC name of N-[6-[4-(4,6-dimethylpyrimidin-2-yl)oxybut-2-ynoxy]-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide (CID 10233093) is N-[6-[4-(4,6-dimethylpyrimidin-2-yl)oxybut-2-ynoxy]-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide.

What is the SMILES notation for N-[6-[4-(4,6-dimethylpyrimidin-2-yl)oxybut-2-ynoxy]-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide?

The canonical SMILES for N-[6-[4-(4,6-dimethylpyrimidin-2-yl)oxybut-2-ynoxy]-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2ccncc2)nc1OCC#CCOc1nc(C)cc(C)n1.

What is the InChIKey of N-[6-[4-(4,6-dimethylpyrimidin-2-yl)oxybut-2-ynoxy]-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide?

The InChIKey is RHLBCADWWNBOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N7O6S/c1-21-11-12-27(34-20-21)46(40,41)39-30-28(45-26-10-6-5-9-25(26)42-4)31(38-29(37-30)24-13-15-33-16-14-24)43-17-7-8-18-44-32-35-22(2)19-23(3)36-32/h5-6,9-16,19-20H,17-18H2,1-4H3,(H,37,38,39).

What are the key properties of N-[6-[4-(4,6-dimethylpyrimidin-2-yl)oxybut-2-ynoxy]-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide?

N-[6-[4-(4,6-dimethylpyrimidin-2-yl)oxybut-2-ynoxy]-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide has a molecular weight of 639.69 g/mol, XLogP of 4.71, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-(4,6-dimethylpyrimidin-2-yl)oxybut-2-ynoxy]-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide is sourced from PubChem (CID 10233093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).