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

C27H38N6O — CID 93126692

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

1-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]hexan-1-one (PubChem CID 93126692) has the molecular formula C27H38N6O and a molecular weight of 462.64 g/mol. Its IUPAC name is 1-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]hexan-1-one.

Molecular Properties

• Compound Name: 1-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]hexan-1-one
• PubChem CID: 93126692
• Molecular Formula: C27H38N6O
• Molecular Weight: 462.64 g/mol
• Exact Mass: 462.31
• IUPAC Name: 1-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]hexan-1-one
• SMILES: CCCCCC(=O)N1CCCN(c2nc([C@@H](C)CCC)nc3c2cnn3-c2ccccc2)CC1
• InChI: InChI=1S/C27H38N6O/c1-4-6-8-15-24(34)31-16-11-17-32(19-18-31)26-23-20-28-33(22-13-9-7-10-14-22)27(23)30-25(29-26)21(3)12-5-2/h7,9-10,13-14,20-21H,4-6,8,11-12,15-19H2,1-3H3/t21-/m0/s1
• InChIKey: GBGSUUXLOKOSJO-NRFANRHFSA-N
• XLogP: 5.34
• TPSA: 67.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.64
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]hexan-1-one (CID 93126692) is 1-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]hexan-1-one.

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

The canonical SMILES for 1-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]hexan-1-one is CCCCCC(=O)N1CCCN(c2nc([C@@H](C)CCC)nc3c2cnn3-c2ccccc2)CC1.

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

The InChIKey is GBGSUUXLOKOSJO-NRFANRHFSA-N. The full InChI is InChI=1S/C27H38N6O/c1-4-6-8-15-24(34)31-16-11-17-32(19-18-31)26-23-20-28-33(22-13-9-7-10-14-22)27(23)30-25(29-26)21(3)12-5-2/h7,9-10,13-14,20-21H,4-6,8,11-12,15-19H2,1-3H3/t21-/m0/s1.

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

1-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]hexan-1-one has a molecular weight of 462.64 g/mol, XLogP of 5.34, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]hexan-1-one is sourced from PubChem (CID 93126692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).