decyl N-[6-butoxy-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamate

C32H48N6O3 — CID 147420907

About decyl N-[6-butoxy-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamate

decyl N-[6-butoxy-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamate (PubChem CID 147420907) has the molecular formula C32H48N6O3 and a molecular weight of 564.78 g/mol. Its IUPAC name is decyl N-[6-butoxy-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamate.

Molecular Properties

• Compound Name: decyl N-[6-butoxy-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamate
• PubChem CID: 147420907
• Molecular Formula: C32H48N6O3
• Molecular Weight: 564.78 g/mol
• Exact Mass: 564.38
• IUPAC Name: decyl N-[6-butoxy-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamate
• SMILES: CCCCCCCCCCOC(=O)Nc1nc(OCCCC)nc2c1cnn2Cc1ccc(CN2CCCC2)cc1
• InChI: InChI=1S/C32H48N6O3/c1-3-5-7-8-9-10-11-14-22-41-32(39)35-29-28-23-33-38(30(28)36-31(34-29)40-21-6-4-2)25-27-17-15-26(16-18-27)24-37-19-12-13-20-37/h15-18,23H,3-14,19-22,24-25H2,1-2H3,(H,34,35,36,39)
• InChIKey: DSLQCGKIJJNYFH-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 94.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.78
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	1
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 decyl N-[6-butoxy-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamate?

The IUPAC name of decyl N-[6-butoxy-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamate (CID 147420907) is decyl N-[6-butoxy-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamate.

What is the SMILES notation for decyl N-[6-butoxy-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamate?

The canonical SMILES for decyl N-[6-butoxy-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamate is CCCCCCCCCCOC(=O)Nc1nc(OCCCC)nc2c1cnn2Cc1ccc(CN2CCCC2)cc1.

What is the InChIKey of decyl N-[6-butoxy-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamate?

The InChIKey is DSLQCGKIJJNYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N6O3/c1-3-5-7-8-9-10-11-14-22-41-32(39)35-29-28-23-33-38(30(28)36-31(34-29)40-21-6-4-2)25-27-17-15-26(16-18-27)24-37-19-12-13-20-37/h15-18,23H,3-14,19-22,24-25H2,1-2H3,(H,34,35,36,39).

What are the key properties of decyl N-[6-butoxy-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamate?

decyl N-[6-butoxy-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamate has a molecular weight of 564.78 g/mol, XLogP of 7.34, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for decyl N-[6-butoxy-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 147420907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).