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

C36H34FN9O2 — CID 25134117

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

2-[(3S)-3-[3-(4-fluorophenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]-3-methoxypyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone (PubChem CID 25134117) has the molecular formula C36H34FN9O2 and a molecular weight of 643.73 g/mol. Its IUPAC name is 2-[(3S)-3-[3-(4-fluorophenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]-3-methoxypyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(3S)-3-[3-(4-fluorophenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]-3-methoxypyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone
• PubChem CID: 25134117
• Molecular Formula: C36H34FN9O2
• Molecular Weight: 643.73 g/mol
• Exact Mass: 643.28
• IUPAC Name: 2-[(3S)-3-[3-(4-fluorophenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]-3-methoxypyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone
• SMILES: CO[C@@]1(c2ncc3cc4[nH]nc(-c5ccc(F)cc5)c4cc3n2)CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1
• InChI: InChI=1S/C36H34FN9O2/c1-48-36(35-40-21-26-19-31-29(20-30(26)41-35)33(43-42-31)24-3-7-27(37)8-4-24)11-14-44(23-36)22-32(47)46-17-15-45(16-18-46)28-9-5-25(6-10-28)34-38-12-2-13-39-34/h2-10,12-13,19-21H,11,14-18,22-23H2,1H3,(H,42,43)/t36-/m0/s1
• InChIKey: XFSQADVMFJJQNX-BHVANESWSA-N
• XLogP: 4.67
• TPSA: 116.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.73
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[(3S)-3-[3-(4-fluorophenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]-3-methoxypyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone (CID 25134117) is 2-[(3S)-3-[3-(4-fluorophenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]-3-methoxypyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone.

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

The canonical SMILES for 2-[(3S)-3-[3-(4-fluorophenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]-3-methoxypyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone is CO[C@@]1(c2ncc3cc4[nH]nc(-c5ccc(F)cc5)c4cc3n2)CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1.

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

The InChIKey is XFSQADVMFJJQNX-BHVANESWSA-N. The full InChI is InChI=1S/C36H34FN9O2/c1-48-36(35-40-21-26-19-31-29(20-30(26)41-35)33(43-42-31)24-3-7-27(37)8-4-24)11-14-44(23-36)22-32(47)46-17-15-45(16-18-46)28-9-5-25(6-10-28)34-38-12-2-13-39-34/h2-10,12-13,19-21H,11,14-18,22-23H2,1H3,(H,42,43)/t36-/m0/s1.

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

2-[(3S)-3-[3-(4-fluorophenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]-3-methoxypyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone has a molecular weight of 643.73 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-[3-(4-fluorophenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]-3-methoxypyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 25134117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).