(4-butoxyphenyl)-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone

C32H40N6O2 — CID 98419133

About (4-butoxyphenyl)-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone

(4-butoxyphenyl)-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone (PubChem CID 98419133) has the molecular formula C32H40N6O2 and a molecular weight of 540.71 g/mol. Its IUPAC name is (4-butoxyphenyl)-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

• Compound Name: (4-butoxyphenyl)-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
• PubChem CID: 98419133
• Molecular Formula: C32H40N6O2
• Molecular Weight: 540.71 g/mol
• Exact Mass: 540.32
• IUPAC Name: (4-butoxyphenyl)-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
• SMILES: CCCCOc1ccc(C(=O)N2CCCN(c3nc([C@@H](C)CCC)nc4c3cnn4-c3ccccc3)CC2)cc1
• InChI: InChI=1S/C32H40N6O2/c1-4-6-22-40-27-16-14-25(15-17-27)32(39)37-19-10-18-36(20-21-37)30-28-23-33-38(26-12-8-7-9-13-26)31(28)35-29(34-30)24(3)11-5-2/h7-9,12-17,23-24H,4-6,10-11,18-22H2,1-3H3/t24-/m0/s1
• InChIKey: VRHPAWKEACXNQM-DEOSSOPVSA-N
• XLogP: 6.25
• TPSA: 76.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.71
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-butoxyphenyl)-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone?

The IUPAC name of (4-butoxyphenyl)-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone (CID 98419133) is (4-butoxyphenyl)-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone.

What is the SMILES notation for (4-butoxyphenyl)-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone?

The canonical SMILES for (4-butoxyphenyl)-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone is CCCCOc1ccc(C(=O)N2CCCN(c3nc([C@@H](C)CCC)nc4c3cnn4-c3ccccc3)CC2)cc1.

What is the InChIKey of (4-butoxyphenyl)-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone?

The InChIKey is VRHPAWKEACXNQM-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H40N6O2/c1-4-6-22-40-27-16-14-25(15-17-27)32(39)37-19-10-18-36(20-21-37)30-28-23-33-38(26-12-8-7-9-13-26)31(28)35-29(34-30)24(3)11-5-2/h7-9,12-17,23-24H,4-6,10-11,18-22H2,1-3H3/t24-/m0/s1.

What are the key properties of (4-butoxyphenyl)-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone?

(4-butoxyphenyl)-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone has a molecular weight of 540.71 g/mol, XLogP of 6.25, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-butoxyphenyl)-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 98419133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).