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

C28H40N6O — CID 93126728

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

1-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]heptan-1-one (PubChem CID 93126728) has the molecular formula C28H40N6O and a molecular weight of 476.67 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]heptan-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]heptan-1-one
• PubChem CID: 93126728
• Molecular Formula: C28H40N6O
• Molecular Weight: 476.67 g/mol
• Exact Mass: 476.33
• IUPAC Name: 1-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]heptan-1-one
• SMILES: CCCCCCC(=O)N1CCCN(c2nc([C@@H](C)CCC)nc3c2cnn3-c2ccccc2)CC1
• InChI: InChI=1S/C28H40N6O/c1-4-6-7-11-16-25(35)32-17-12-18-33(20-19-32)27-24-21-29-34(23-14-9-8-10-15-23)28(24)31-26(30-27)22(3)13-5-2/h8-10,14-15,21-22H,4-7,11-13,16-20H2,1-3H3/t22-/m0/s1
• InChIKey: UHKAZXMPFVOFSN-QFIPXVFZSA-N
• XLogP: 5.73
• TPSA: 67.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.67
LogP ≤ 5	5.73
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]heptan-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]heptan-1-one (CID 93126728) is 1-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]heptan-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]heptan-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]heptan-1-one is CCCCCCC(=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]heptan-1-one?

The InChIKey is UHKAZXMPFVOFSN-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H40N6O/c1-4-6-7-11-16-25(35)32-17-12-18-33(20-19-32)27-24-21-29-34(23-14-9-8-10-15-23)28(24)31-26(30-27)22(3)13-5-2/h8-10,14-15,21-22H,4-7,11-13,16-20H2,1-3H3/t22-/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]heptan-1-one?

1-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]heptan-1-one has a molecular weight of 476.67 g/mol, XLogP of 5.73, 10 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]heptan-1-one is sourced from PubChem (CID 93126728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).