7-N-butyl-1-[[3-methoxy-5-[1-(oxan-4-ylmethyl)piperidin-4-yl]-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine

C27H40N8O2 — CID 156813388

About 7-N-butyl-1-[[3-methoxy-5-[1-(oxan-4-ylmethyl)piperidin-4-yl]-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine

7-N-butyl-1-[[3-methoxy-5-[1-(oxan-4-ylmethyl)piperidin-4-yl]-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine (PubChem CID 156813388) has the molecular formula C27H40N8O2 and a molecular weight of 508.67 g/mol. Its IUPAC name is 7-N-butyl-1-[[3-methoxy-5-[1-(oxan-4-ylmethyl)piperidin-4-yl]-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine.

Molecular Properties

• Compound Name: 7-N-butyl-1-[[3-methoxy-5-[1-(oxan-4-ylmethyl)piperidin-4-yl]-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
• PubChem CID: 156813388
• Molecular Formula: C27H40N8O2
• Molecular Weight: 508.67 g/mol
• Exact Mass: 508.33
• IUPAC Name: 7-N-butyl-1-[[3-methoxy-5-[1-(oxan-4-ylmethyl)piperidin-4-yl]-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
• SMILES: CCCCNc1nc(N)nc2cnn(Cc3ncc(C4CCN(CC5CCOCC5)CC4)cc3OC)c12
• InChI: InChI=1S/C27H40N8O2/c1-3-4-9-29-26-25-22(32-27(28)33-26)16-31-35(25)18-23-24(36-2)14-21(15-30-23)20-5-10-34(11-6-20)17-19-7-12-37-13-8-19/h14-16,19-20H,3-13,17-18H2,1-2H3,(H3,28,29,32,33)
• InChIKey: XOPUZERUTPLVFP-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 116.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.67
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
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 7-N-butyl-1-[[3-methoxy-5-[1-(oxan-4-ylmethyl)piperidin-4-yl]-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine?

The IUPAC name of 7-N-butyl-1-[[3-methoxy-5-[1-(oxan-4-ylmethyl)piperidin-4-yl]-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine (CID 156813388) is 7-N-butyl-1-[[3-methoxy-5-[1-(oxan-4-ylmethyl)piperidin-4-yl]-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine.

What is the SMILES notation for 7-N-butyl-1-[[3-methoxy-5-[1-(oxan-4-ylmethyl)piperidin-4-yl]-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine?

The canonical SMILES for 7-N-butyl-1-[[3-methoxy-5-[1-(oxan-4-ylmethyl)piperidin-4-yl]-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine is CCCCNc1nc(N)nc2cnn(Cc3ncc(C4CCN(CC5CCOCC5)CC4)cc3OC)c12.

What is the InChIKey of 7-N-butyl-1-[[3-methoxy-5-[1-(oxan-4-ylmethyl)piperidin-4-yl]-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine?

The InChIKey is XOPUZERUTPLVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N8O2/c1-3-4-9-29-26-25-22(32-27(28)33-26)16-31-35(25)18-23-24(36-2)14-21(15-30-23)20-5-10-34(11-6-20)17-19-7-12-37-13-8-19/h14-16,19-20H,3-13,17-18H2,1-2H3,(H3,28,29,32,33).

What are the key properties of 7-N-butyl-1-[[3-methoxy-5-[1-(oxan-4-ylmethyl)piperidin-4-yl]-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine?

7-N-butyl-1-[[3-methoxy-5-[1-(oxan-4-ylmethyl)piperidin-4-yl]-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine has a molecular weight of 508.67 g/mol, XLogP of 3.68, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N-butyl-1-[[3-methoxy-5-[1-(oxan-4-ylmethyl)piperidin-4-yl]-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine is sourced from PubChem (CID 156813388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).