[4-methyl-1-[2-[4-(methylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-3-propan-2-ylpyrrolidin-3-yl]methanol

C24H33N7OS — CID 143459367

About [4-methyl-1-[2-[4-(methylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-3-propan-2-ylpyrrolidin-3-yl]methanol

[4-methyl-1-[2-[4-(methylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-3-propan-2-ylpyrrolidin-3-yl]methanol (PubChem CID 143459367) has the molecular formula C24H33N7OS and a molecular weight of 467.64 g/mol. Its IUPAC name is [4-methyl-1-[2-[4-(methylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-3-propan-2-ylpyrrolidin-3-yl]methanol.

Molecular Properties

• Compound Name: [4-methyl-1-[2-[4-(methylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-3-propan-2-ylpyrrolidin-3-yl]methanol
• PubChem CID: 143459367
• Molecular Formula: C24H33N7OS
• Molecular Weight: 467.64 g/mol
• Exact Mass: 467.25
• IUPAC Name: [4-methyl-1-[2-[4-(methylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-3-propan-2-ylpyrrolidin-3-yl]methanol
• SMILES: CNc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CC(C)C(CO)(C(C)C)C3)n2)cc1
• InChI: InChI=1S/C24H33N7OS/c1-15(2)24(14-32)13-31(12-16(24)3)22-11-20(26-21-10-17(4)29-30-21)27-23(28-22)33-19-8-6-18(25-5)7-9-19/h6-11,15-16,25,32H,12-14H2,1-5H3,(H2,26,27,28,29,30)
• InChIKey: FHDBUJQOFKVMFB-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 101.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.64
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-methyl-1-[2-[4-(methylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-3-propan-2-ylpyrrolidin-3-yl]methanol?

The IUPAC name of [4-methyl-1-[2-[4-(methylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-3-propan-2-ylpyrrolidin-3-yl]methanol (CID 143459367) is [4-methyl-1-[2-[4-(methylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-3-propan-2-ylpyrrolidin-3-yl]methanol.

What is the SMILES notation for [4-methyl-1-[2-[4-(methylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-3-propan-2-ylpyrrolidin-3-yl]methanol?

The canonical SMILES for [4-methyl-1-[2-[4-(methylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-3-propan-2-ylpyrrolidin-3-yl]methanol is CNc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CC(C)C(CO)(C(C)C)C3)n2)cc1.

What is the InChIKey of [4-methyl-1-[2-[4-(methylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-3-propan-2-ylpyrrolidin-3-yl]methanol?

The InChIKey is FHDBUJQOFKVMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7OS/c1-15(2)24(14-32)13-31(12-16(24)3)22-11-20(26-21-10-17(4)29-30-21)27-23(28-22)33-19-8-6-18(25-5)7-9-19/h6-11,15-16,25,32H,12-14H2,1-5H3,(H2,26,27,28,29,30).

What are the key properties of [4-methyl-1-[2-[4-(methylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-3-propan-2-ylpyrrolidin-3-yl]methanol?

[4-methyl-1-[2-[4-(methylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-3-propan-2-ylpyrrolidin-3-yl]methanol has a molecular weight of 467.64 g/mol, XLogP of 4.54, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-methyl-1-[2-[4-(methylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-3-propan-2-ylpyrrolidin-3-yl]methanol is sourced from PubChem (CID 143459367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).