4-[6-(butylamino)-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol

C29H43N7O — CID 166023851

About 4-[6-(butylamino)-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol

4-[6-(butylamino)-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol (PubChem CID 166023851) has the molecular formula C29H43N7O and a molecular weight of 505.71 g/mol. Its IUPAC name is 4-[6-(butylamino)-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[6-(butylamino)-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
• PubChem CID: 166023851
• Molecular Formula: C29H43N7O
• Molecular Weight: 505.71 g/mol
• Exact Mass: 505.35
• IUPAC Name: 4-[6-(butylamino)-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
• SMILES: CCCCNc1ncc2c(-c3ccc(CN4CCN(C(C)C)CC4)cc3)nn(C3CCC(O)CC3)c2n1
• InChI: InChI=1S/C29H43N7O/c1-4-5-14-30-29-31-19-26-27(33-36(28(26)32-29)24-10-12-25(37)13-11-24)23-8-6-22(7-9-23)20-34-15-17-35(18-16-34)21(2)3/h6-9,19,21,24-25,37H,4-5,10-18,20H2,1-3H3,(H,30,31,32)
• InChIKey: INONKTYJZZTKSK-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 82.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.71
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-(butylamino)-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol?

The IUPAC name of 4-[6-(butylamino)-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol (CID 166023851) is 4-[6-(butylamino)-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol.

What is the SMILES notation for 4-[6-(butylamino)-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol?

The canonical SMILES for 4-[6-(butylamino)-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol is CCCCNc1ncc2c(-c3ccc(CN4CCN(C(C)C)CC4)cc3)nn(C3CCC(O)CC3)c2n1.

What is the InChIKey of 4-[6-(butylamino)-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol?

The InChIKey is INONKTYJZZTKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N7O/c1-4-5-14-30-29-31-19-26-27(33-36(28(26)32-29)24-10-12-25(37)13-11-24)23-8-6-22(7-9-23)20-34-15-17-35(18-16-34)21(2)3/h6-9,19,21,24-25,37H,4-5,10-18,20H2,1-3H3,(H,30,31,32).

What are the key properties of 4-[6-(butylamino)-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol?

4-[6-(butylamino)-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol has a molecular weight of 505.71 g/mol, XLogP of 4.71, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(butylamino)-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol is sourced from PubChem (CID 166023851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).