1-[(3S)-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-4-yl]-3-phenylpiperazin-1-yl]ethanone

C32H35N7O3 — CID 129165784

About 1-[(3S)-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-4-yl]-3-phenylpiperazin-1-yl]ethanone

1-[(3S)-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-4-yl]-3-phenylpiperazin-1-yl]ethanone (PubChem CID 129165784) has the molecular formula C32H35N7O3 and a molecular weight of 565.68 g/mol. Its IUPAC name is 1-[(3S)-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-4-yl]-3-phenylpiperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(3S)-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-4-yl]-3-phenylpiperazin-1-yl]ethanone
• PubChem CID: 129165784
• Molecular Formula: C32H35N7O3
• Molecular Weight: 565.68 g/mol
• Exact Mass: 565.28
• IUPAC Name: 1-[(3S)-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-4-yl]-3-phenylpiperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCN(c2nc(-c3cnn(CC(C)(C)O)c3)nc3ccc(-c4c(C)noc4C)cc23)[C@@H](c2ccccc2)C1
• InChI: InChI=1S/C32H35N7O3/c1-20-29(21(2)42-36-20)24-11-12-27-26(15-24)31(35-30(34-27)25-16-33-38(17-25)19-32(4,5)41)39-14-13-37(22(3)40)18-28(39)23-9-7-6-8-10-23/h6-12,15-17,28,41H,13-14,18-19H2,1-5H3/t28-/m1/s1
• InChIKey: UGPHEDWPSNQBFS-MUUNZHRXSA-N
• XLogP: 4.95
• TPSA: 113.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.68
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-4-yl]-3-phenylpiperazin-1-yl]ethanone?

The IUPAC name of 1-[(3S)-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-4-yl]-3-phenylpiperazin-1-yl]ethanone (CID 129165784) is 1-[(3S)-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-4-yl]-3-phenylpiperazin-1-yl]ethanone.

What is the SMILES notation for 1-[(3S)-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-4-yl]-3-phenylpiperazin-1-yl]ethanone?

The canonical SMILES for 1-[(3S)-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-4-yl]-3-phenylpiperazin-1-yl]ethanone is CC(=O)N1CCN(c2nc(-c3cnn(CC(C)(C)O)c3)nc3ccc(-c4c(C)noc4C)cc23)[C@@H](c2ccccc2)C1.

What is the InChIKey of 1-[(3S)-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-4-yl]-3-phenylpiperazin-1-yl]ethanone?

The InChIKey is UGPHEDWPSNQBFS-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H35N7O3/c1-20-29(21(2)42-36-20)24-11-12-27-26(15-24)31(35-30(34-27)25-16-33-38(17-25)19-32(4,5)41)39-14-13-37(22(3)40)18-28(39)23-9-7-6-8-10-23/h6-12,15-17,28,41H,13-14,18-19H2,1-5H3/t28-/m1/s1.

What are the key properties of 1-[(3S)-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-4-yl]-3-phenylpiperazin-1-yl]ethanone?

1-[(3S)-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-4-yl]-3-phenylpiperazin-1-yl]ethanone has a molecular weight of 565.68 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-4-yl]-3-phenylpiperazin-1-yl]ethanone is sourced from PubChem (CID 129165784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).