2-[(3R)-3-[3-(4-fluorophenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]pyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone

C35H32FN9O — CID 25134118

About 2-[(3R)-3-[3-(4-fluorophenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]pyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone

2-[(3R)-3-[3-(4-fluorophenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]pyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone (PubChem CID 25134118) has the molecular formula C35H32FN9O and a molecular weight of 613.70 g/mol. Its IUPAC name is 2-[(3R)-3-[3-(4-fluorophenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]pyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(3R)-3-[3-(4-fluorophenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]pyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone
• PubChem CID: 25134118
• Molecular Formula: C35H32FN9O
• Molecular Weight: 613.70 g/mol
• Exact Mass: 613.27
• IUPAC Name: 2-[(3R)-3-[3-(4-fluorophenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]pyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone
• SMILES: O=C(CN1CC[C@@H](c2ncc3cc4[nH]nc(-c5ccc(F)cc5)c4cc3n2)C1)N1CCN(c2ccc(-c3ncccn3)cc2)CC1
• InChI: InChI=1S/C35H32FN9O/c36-27-6-2-23(3-7-27)33-29-19-30-26(18-31(29)41-42-33)20-39-35(40-30)25-10-13-43(21-25)22-32(46)45-16-14-44(15-17-45)28-8-4-24(5-9-28)34-37-11-1-12-38-34/h1-9,11-12,18-20,25H,10,13-17,21-22H2,(H,41,42)/t25-/m1/s1
• InChIKey: LCXOBSAAYPBDGK-RUZDIDTESA-N
• XLogP: 4.91
• TPSA: 107.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.70
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[3-(4-fluorophenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]pyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone?

The IUPAC name of 2-[(3R)-3-[3-(4-fluorophenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]pyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone (CID 25134118) is 2-[(3R)-3-[3-(4-fluorophenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]pyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone.

What is the SMILES notation for 2-[(3R)-3-[3-(4-fluorophenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]pyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone?

The canonical SMILES for 2-[(3R)-3-[3-(4-fluorophenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]pyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone is O=C(CN1CC[C@@H](c2ncc3cc4[nH]nc(-c5ccc(F)cc5)c4cc3n2)C1)N1CCN(c2ccc(-c3ncccn3)cc2)CC1.

What is the InChIKey of 2-[(3R)-3-[3-(4-fluorophenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]pyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone?

The InChIKey is LCXOBSAAYPBDGK-RUZDIDTESA-N. The full InChI is InChI=1S/C35H32FN9O/c36-27-6-2-23(3-7-27)33-29-19-30-26(18-31(29)41-42-33)20-39-35(40-30)25-10-13-43(21-25)22-32(46)45-16-14-44(15-17-45)28-8-4-24(5-9-28)34-37-11-1-12-38-34/h1-9,11-12,18-20,25H,10,13-17,21-22H2,(H,41,42)/t25-/m1/s1.

What are the key properties of 2-[(3R)-3-[3-(4-fluorophenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]pyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone?

2-[(3R)-3-[3-(4-fluorophenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]pyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone has a molecular weight of 613.70 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-3-[3-(4-fluorophenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]pyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 25134118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).