[4-[1-(4-fluorophenyl)-3-methyl-6-[(2S)-pentan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone

C32H37FN6O — CID 98432776

About [4-[1-(4-fluorophenyl)-3-methyl-6-[(2S)-pentan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone

[4-[1-(4-fluorophenyl)-3-methyl-6-[(2S)-pentan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone (PubChem CID 98432776) has the molecular formula C32H37FN6O and a molecular weight of 540.69 g/mol. Its IUPAC name is [4-[1-(4-fluorophenyl)-3-methyl-6-[(2S)-pentan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone.

Molecular Properties

• Compound Name: [4-[1-(4-fluorophenyl)-3-methyl-6-[(2S)-pentan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone
• PubChem CID: 98432776
• Molecular Formula: C32H37FN6O
• Molecular Weight: 540.69 g/mol
• Exact Mass: 540.30
• IUPAC Name: [4-[1-(4-fluorophenyl)-3-methyl-6-[(2S)-pentan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone
• SMILES: CCC[C@H](C)c1nc(N2CCCN(C(=O)[C@@H]3C[C@H]3c3ccccc3)CC2)c2c(C)nn(-c3ccc(F)cc3)c2n1
• InChI: InChI=1S/C32H37FN6O/c1-4-9-21(2)29-34-30(28-22(3)36-39(31(28)35-29)25-14-12-24(33)13-15-25)37-16-8-17-38(19-18-37)32(40)27-20-26(27)23-10-6-5-7-11-23/h5-7,10-15,21,26-27H,4,8-9,16-20H2,1-3H3/t21-,26-,27+/m0/s1
• InChIKey: IMGRSLLULMIETF-NJTBCWBZSA-N
• XLogP: 6.01
• TPSA: 67.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.69
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[1-(4-fluorophenyl)-3-methyl-6-[(2S)-pentan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone?

The IUPAC name of [4-[1-(4-fluorophenyl)-3-methyl-6-[(2S)-pentan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone (CID 98432776) is [4-[1-(4-fluorophenyl)-3-methyl-6-[(2S)-pentan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone.

What is the SMILES notation for [4-[1-(4-fluorophenyl)-3-methyl-6-[(2S)-pentan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone?

The canonical SMILES for [4-[1-(4-fluorophenyl)-3-methyl-6-[(2S)-pentan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone is CCC[C@H](C)c1nc(N2CCCN(C(=O)[C@@H]3C[C@H]3c3ccccc3)CC2)c2c(C)nn(-c3ccc(F)cc3)c2n1.

What is the InChIKey of [4-[1-(4-fluorophenyl)-3-methyl-6-[(2S)-pentan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone?

The InChIKey is IMGRSLLULMIETF-NJTBCWBZSA-N. The full InChI is InChI=1S/C32H37FN6O/c1-4-9-21(2)29-34-30(28-22(3)36-39(31(28)35-29)25-14-12-24(33)13-15-25)37-16-8-17-38(19-18-37)32(40)27-20-26(27)23-10-6-5-7-11-23/h5-7,10-15,21,26-27H,4,8-9,16-20H2,1-3H3/t21-,26-,27+/m0/s1.

What are the key properties of [4-[1-(4-fluorophenyl)-3-methyl-6-[(2S)-pentan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone?

[4-[1-(4-fluorophenyl)-3-methyl-6-[(2S)-pentan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone has a molecular weight of 540.69 g/mol, XLogP of 6.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-(4-fluorophenyl)-3-methyl-6-[(2S)-pentan-2-yl]pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone is sourced from PubChem (CID 98432776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).