1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(2S)-4-methylsulfonyl-2-phenylpiperazin-1-yl]quinazolin-2-yl]pyrazol-1-yl]-2-methylpropan-2-ol

C31H35N7O4S — CID 129165727

About 1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(2S)-4-methylsulfonyl-2-phenylpiperazin-1-yl]quinazolin-2-yl]pyrazol-1-yl]-2-methylpropan-2-ol

1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(2S)-4-methylsulfonyl-2-phenylpiperazin-1-yl]quinazolin-2-yl]pyrazol-1-yl]-2-methylpropan-2-ol (PubChem CID 129165727) has the molecular formula C31H35N7O4S and a molecular weight of 601.73 g/mol. Its IUPAC name is 1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(2S)-4-methylsulfonyl-2-phenylpiperazin-1-yl]quinazolin-2-yl]pyrazol-1-yl]-2-methylpropan-2-ol.

Molecular Properties

• Compound Name: 1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(2S)-4-methylsulfonyl-2-phenylpiperazin-1-yl]quinazolin-2-yl]pyrazol-1-yl]-2-methylpropan-2-ol
• PubChem CID: 129165727
• Molecular Formula: C31H35N7O4S
• Molecular Weight: 601.73 g/mol
• Exact Mass: 601.25
• IUPAC Name: 1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(2S)-4-methylsulfonyl-2-phenylpiperazin-1-yl]quinazolin-2-yl]pyrazol-1-yl]-2-methylpropan-2-ol
• SMILES: Cc1noc(C)c1-c1ccc2nc(-c3cnn(CC(C)(C)O)c3)nc(N3CCN(S(C)(=O)=O)C[C@@H]3c3ccccc3)c2c1
• InChI: InChI=1S/C31H35N7O4S/c1-20-28(21(2)42-35-20)23-11-12-26-25(15-23)30(34-29(33-26)24-16-32-36(17-24)19-31(3,4)39)38-14-13-37(43(5,40)41)18-27(38)22-9-7-6-8-10-22/h6-12,15-17,27,39H,13-14,18-19H2,1-5H3/t27-/m1/s1
• InChIKey: VHAGEDLCCPAUJD-HHHXNRCGSA-N
• XLogP: 4.36
• TPSA: 130.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.73
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(2S)-4-methylsulfonyl-2-phenylpiperazin-1-yl]quinazolin-2-yl]pyrazol-1-yl]-2-methylpropan-2-ol (CID 129165727) is 1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(2S)-4-methylsulfonyl-2-phenylpiperazin-1-yl]quinazolin-2-yl]pyrazol-1-yl]-2-methylpropan-2-ol.

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

The canonical SMILES for 1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(2S)-4-methylsulfonyl-2-phenylpiperazin-1-yl]quinazolin-2-yl]pyrazol-1-yl]-2-methylpropan-2-ol is Cc1noc(C)c1-c1ccc2nc(-c3cnn(CC(C)(C)O)c3)nc(N3CCN(S(C)(=O)=O)C[C@@H]3c3ccccc3)c2c1.

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

The InChIKey is VHAGEDLCCPAUJD-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H35N7O4S/c1-20-28(21(2)42-35-20)23-11-12-26-25(15-23)30(34-29(33-26)24-16-32-36(17-24)19-31(3,4)39)38-14-13-37(43(5,40)41)18-27(38)22-9-7-6-8-10-22/h6-12,15-17,27,39H,13-14,18-19H2,1-5H3/t27-/m1/s1.

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

1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(2S)-4-methylsulfonyl-2-phenylpiperazin-1-yl]quinazolin-2-yl]pyrazol-1-yl]-2-methylpropan-2-ol has a molecular weight of 601.73 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(2S)-4-methylsulfonyl-2-phenylpiperazin-1-yl]quinazolin-2-yl]pyrazol-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 129165727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).