(2R)-1-[4-[2-(4-fluorophenyl)-4-propan-2-ylfuro[3,2-d]pyrimidine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one

C29H37FN4O4 — CID 122573856

About (2R)-1-[4-[2-(4-fluorophenyl)-4-propan-2-ylfuro[3,2-d]pyrimidine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one

(2R)-1-[4-[2-(4-fluorophenyl)-4-propan-2-ylfuro[3,2-d]pyrimidine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one (PubChem CID 122573856) has the molecular formula C29H37FN4O4 and a molecular weight of 524.64 g/mol. Its IUPAC name is (2R)-1-[4-[2-(4-fluorophenyl)-4-propan-2-ylfuro[3,2-d]pyrimidine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one.

Molecular Properties

• Compound Name: (2R)-1-[4-[2-(4-fluorophenyl)-4-propan-2-ylfuro[3,2-d]pyrimidine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one
• PubChem CID: 122573856
• Molecular Formula: C29H37FN4O4
• Molecular Weight: 524.64 g/mol
• Exact Mass: 524.28
• IUPAC Name: (2R)-1-[4-[2-(4-fluorophenyl)-4-propan-2-ylfuro[3,2-d]pyrimidine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one
• SMILES: CC(C)c1nc(-c2ccc(F)cc2)nc2cc(C(=O)N3CCN(C(=O)[C@H](O)CC(C)(C)C)CC3(C)C)oc12
• InChI: InChI=1S/C29H37FN4O4/c1-17(2)23-24-20(31-25(32-23)18-8-10-19(30)11-9-18)14-22(38-24)27(37)34-13-12-33(16-29(34,6)7)26(36)21(35)15-28(3,4)5/h8-11,14,17,21,35H,12-13,15-16H2,1-7H3/t21-/m1/s1
• InChIKey: DVPZGBJDUYWHDB-OAQYLSRUSA-N
• XLogP: 5.01
• TPSA: 99.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.64
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[2-(4-fluorophenyl)-4-propan-2-ylfuro[3,2-d]pyrimidine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one?

The IUPAC name of (2R)-1-[4-[2-(4-fluorophenyl)-4-propan-2-ylfuro[3,2-d]pyrimidine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one (CID 122573856) is (2R)-1-[4-[2-(4-fluorophenyl)-4-propan-2-ylfuro[3,2-d]pyrimidine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one.

What is the SMILES notation for (2R)-1-[4-[2-(4-fluorophenyl)-4-propan-2-ylfuro[3,2-d]pyrimidine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one?

The canonical SMILES for (2R)-1-[4-[2-(4-fluorophenyl)-4-propan-2-ylfuro[3,2-d]pyrimidine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one is CC(C)c1nc(-c2ccc(F)cc2)nc2cc(C(=O)N3CCN(C(=O)[C@H](O)CC(C)(C)C)CC3(C)C)oc12.

What is the InChIKey of (2R)-1-[4-[2-(4-fluorophenyl)-4-propan-2-ylfuro[3,2-d]pyrimidine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one?

The InChIKey is DVPZGBJDUYWHDB-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H37FN4O4/c1-17(2)23-24-20(31-25(32-23)18-8-10-19(30)11-9-18)14-22(38-24)27(37)34-13-12-33(16-29(34,6)7)26(36)21(35)15-28(3,4)5/h8-11,14,17,21,35H,12-13,15-16H2,1-7H3/t21-/m1/s1.

What are the key properties of (2R)-1-[4-[2-(4-fluorophenyl)-4-propan-2-ylfuro[3,2-d]pyrimidine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one?

(2R)-1-[4-[2-(4-fluorophenyl)-4-propan-2-ylfuro[3,2-d]pyrimidine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one has a molecular weight of 524.64 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-[2-(4-fluorophenyl)-4-propan-2-ylfuro[3,2-d]pyrimidine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one is sourced from PubChem (CID 122573856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).