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

C28H38N6O — CID 93126685

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

cyclohexyl-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone (PubChem CID 93126685) has the molecular formula C28H38N6O and a molecular weight of 474.65 g/mol. Its IUPAC name is cyclohexyl-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

• Compound Name: cyclohexyl-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
• PubChem CID: 93126685
• Molecular Formula: C28H38N6O
• Molecular Weight: 474.65 g/mol
• Exact Mass: 474.31
• IUPAC Name: cyclohexyl-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
• SMILES: CCC[C@H](C)c1nc(N2CCCN(C(=O)C3CCCCC3)CC2)c2cnn(-c3ccccc3)c2n1
• InChI: InChI=1S/C28H38N6O/c1-3-11-21(2)25-30-26(24-20-29-34(27(24)31-25)23-14-8-5-9-15-23)32-16-10-17-33(19-18-32)28(35)22-12-6-4-7-13-22/h5,8-9,14-15,20-22H,3-4,6-7,10-13,16-19H2,1-2H3/t21-/m0/s1
• InChIKey: QZSCWEMEUQKKEH-NRFANRHFSA-N
• XLogP: 5.34
• TPSA: 67.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.65
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of cyclohexyl-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone (CID 93126685) is cyclohexyl-[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 cyclohexyl-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone?

The canonical SMILES for cyclohexyl-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone is CCC[C@H](C)c1nc(N2CCCN(C(=O)C3CCCCC3)CC2)c2cnn(-c3ccccc3)c2n1.

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

The InChIKey is QZSCWEMEUQKKEH-NRFANRHFSA-N. The full InChI is InChI=1S/C28H38N6O/c1-3-11-21(2)25-30-26(24-20-29-34(27(24)31-25)23-14-8-5-9-15-23)32-16-10-17-33(19-18-32)28(35)22-12-6-4-7-13-22/h5,8-9,14-15,20-22H,3-4,6-7,10-13,16-19H2,1-2H3/t21-/m0/s1.

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

cyclohexyl-[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 474.65 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl-[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 93126685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).