tert-butyl 4-[[[4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]sulfonylamino]methyl]piperidine-1-carboxylate

C32H47N7O5S — CID 71289213

About tert-butyl 4-[[[4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]sulfonylamino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]sulfonylamino]methyl]piperidine-1-carboxylate (PubChem CID 71289213) has the molecular formula C32H47N7O5S and a molecular weight of 641.84 g/mol. Its IUPAC name is tert-butyl 4-[[[4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]sulfonylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[[4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]sulfonylamino]methyl]piperidine-1-carboxylate
• PubChem CID: 71289213
• Molecular Formula: C32H47N7O5S
• Molecular Weight: 641.84 g/mol
• Exact Mass: 641.34
• IUPAC Name: tert-butyl 4-[[[4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]sulfonylamino]methyl]piperidine-1-carboxylate
• SMILES: CCCCNc1ncc2c(-c3ccc(S(=O)(=O)NCC4CCN(C(=O)OC(C)(C)C)CC4)cc3)nn(C3CCC(O)CC3)c2n1
• InChI: InChI=1S/C32H47N7O5S/c1-5-6-17-33-30-34-21-27-28(37-39(29(27)36-30)24-9-11-25(40)12-10-24)23-7-13-26(14-8-23)45(42,43)35-20-22-15-18-38(19-16-22)31(41)44-32(2,3)4/h7-8,13-14,21-22,24-25,35,40H,5-6,9-12,15-20H2,1-4H3,(H,33,34,36)
• InChIKey: SAWNJHFIWLCVOD-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 151.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.84
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]sulfonylamino]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[[4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]sulfonylamino]methyl]piperidine-1-carboxylate (CID 71289213) is tert-butyl 4-[[[4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]sulfonylamino]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[[4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]sulfonylamino]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[[4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]sulfonylamino]methyl]piperidine-1-carboxylate is CCCCNc1ncc2c(-c3ccc(S(=O)(=O)NCC4CCN(C(=O)OC(C)(C)C)CC4)cc3)nn(C3CCC(O)CC3)c2n1.

What is the InChIKey of tert-butyl 4-[[[4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]sulfonylamino]methyl]piperidine-1-carboxylate?

The InChIKey is SAWNJHFIWLCVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N7O5S/c1-5-6-17-33-30-34-21-27-28(37-39(29(27)36-30)24-9-11-25(40)12-10-24)23-7-13-26(14-8-23)45(42,43)35-20-22-15-18-38(19-16-22)31(41)44-32(2,3)4/h7-8,13-14,21-22,24-25,35,40H,5-6,9-12,15-20H2,1-4H3,(H,33,34,36).

What are the key properties of tert-butyl 4-[[[4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]sulfonylamino]methyl]piperidine-1-carboxylate?

tert-butyl 4-[[[4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]sulfonylamino]methyl]piperidine-1-carboxylate has a molecular weight of 641.84 g/mol, XLogP of 5.11, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[[4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]sulfonylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 71289213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).