[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]-[4-[[4-(4-pyridin-4-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone

C32H29N7O5S — CID 58716634

About [4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]-[4-[[4-(4-pyridin-4-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone

[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]-[4-[[4-(4-pyridin-4-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone (PubChem CID 58716634) has the molecular formula C32H29N7O5S and a molecular weight of 623.70 g/mol. Its IUPAC name is [4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]-[4-[[4-(4-pyridin-4-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone.

Molecular Properties

• Compound Name: [4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]-[4-[[4-(4-pyridin-4-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone
• PubChem CID: 58716634
• Molecular Formula: C32H29N7O5S
• Molecular Weight: 623.70 g/mol
• Exact Mass: 623.20
• IUPAC Name: [4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]-[4-[[4-(4-pyridin-4-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone
• SMILES: Cc1noc(C)c1C(=O)N1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(S(=O)(=O)c5ccncc5)cc4)n3)cc2)CC1
• InChI: InChI=1S/C32H29N7O5S/c1-21-29(22(2)44-37-21)31(41)39-19-17-38(18-20-39)30(40)24-3-7-25(8-4-24)35-32-34-16-13-28(36-32)23-5-9-26(10-6-23)45(42,43)27-11-14-33-15-12-27/h3-16H,17-20H2,1-2H3,(H,34,35,36)
• InChIKey: HRWHDDGANJKIIN-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 151.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.70
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]-[4-[[4-(4-pyridin-4-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone?

The IUPAC name of [4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]-[4-[[4-(4-pyridin-4-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone (CID 58716634) is [4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]-[4-[[4-(4-pyridin-4-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone.

What is the SMILES notation for [4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]-[4-[[4-(4-pyridin-4-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone?

The canonical SMILES for [4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]-[4-[[4-(4-pyridin-4-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone is Cc1noc(C)c1C(=O)N1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(S(=O)(=O)c5ccncc5)cc4)n3)cc2)CC1.

What is the InChIKey of [4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]-[4-[[4-(4-pyridin-4-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone?

The InChIKey is HRWHDDGANJKIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N7O5S/c1-21-29(22(2)44-37-21)31(41)39-19-17-38(18-20-39)30(40)24-3-7-25(8-4-24)35-32-34-16-13-28(36-32)23-5-9-26(10-6-23)45(42,43)27-11-14-33-15-12-27/h3-16H,17-20H2,1-2H3,(H,34,35,36).

What are the key properties of [4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]-[4-[[4-(4-pyridin-4-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone?

[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]-[4-[[4-(4-pyridin-4-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone has a molecular weight of 623.70 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]-[4-[[4-(4-pyridin-4-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone is sourced from PubChem (CID 58716634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).