7-amino-5-[1-(3-hydroxypyridine-2-carbonyl)piperidin-4-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde

C29H25N7O3 — CID 88580005

About 7-amino-5-[1-(3-hydroxypyridine-2-carbonyl)piperidin-4-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde

7-amino-5-[1-(3-hydroxypyridine-2-carbonyl)piperidin-4-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde (PubChem CID 88580005) has the molecular formula C29H25N7O3 and a molecular weight of 519.57 g/mol. Its IUPAC name is 7-amino-5-[1-(3-hydroxypyridine-2-carbonyl)piperidin-4-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde.

Molecular Properties

• Compound Name: 7-amino-5-[1-(3-hydroxypyridine-2-carbonyl)piperidin-4-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde
• PubChem CID: 88580005
• Molecular Formula: C29H25N7O3
• Molecular Weight: 519.57 g/mol
• Exact Mass: 519.20
• IUPAC Name: 7-amino-5-[1-(3-hydroxypyridine-2-carbonyl)piperidin-4-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde
• SMILES: Nc1c(C=O)c(C2CCN(C(=O)c3ncccc3O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12
• InChI: InChI=1S/C29H25N7O3/c30-27-22(17-37)25(19-10-13-35(14-11-19)29(39)26-24(38)7-4-12-31-26)34-28-21(16-33-36(27)28)20-8-9-23(32-15-20)18-5-2-1-3-6-18/h1-9,12,15-17,19,38H,10-11,13-14,30H2
• InChIKey: KCQJKZWZBAOPQD-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 139.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.57
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-amino-5-[1-(3-hydroxypyridine-2-carbonyl)piperidin-4-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde?

The IUPAC name of 7-amino-5-[1-(3-hydroxypyridine-2-carbonyl)piperidin-4-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde (CID 88580005) is 7-amino-5-[1-(3-hydroxypyridine-2-carbonyl)piperidin-4-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde.

What is the SMILES notation for 7-amino-5-[1-(3-hydroxypyridine-2-carbonyl)piperidin-4-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde?

The canonical SMILES for 7-amino-5-[1-(3-hydroxypyridine-2-carbonyl)piperidin-4-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde is Nc1c(C=O)c(C2CCN(C(=O)c3ncccc3O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12.

What is the InChIKey of 7-amino-5-[1-(3-hydroxypyridine-2-carbonyl)piperidin-4-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde?

The InChIKey is KCQJKZWZBAOPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N7O3/c30-27-22(17-37)25(19-10-13-35(14-11-19)29(39)26-24(38)7-4-12-31-26)34-28-21(16-33-36(27)28)20-8-9-23(32-15-20)18-5-2-1-3-6-18/h1-9,12,15-17,19,38H,10-11,13-14,30H2.

What are the key properties of 7-amino-5-[1-(3-hydroxypyridine-2-carbonyl)piperidin-4-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde?

7-amino-5-[1-(3-hydroxypyridine-2-carbonyl)piperidin-4-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde has a molecular weight of 519.57 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-amino-5-[1-(3-hydroxypyridine-2-carbonyl)piperidin-4-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbaldehyde is sourced from PubChem (CID 88580005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).