(5R)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbaldehyde

C26H26N6O3S — CID 118629394

About (5R)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbaldehyde

(5R)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbaldehyde (PubChem CID 118629394) has the molecular formula C26H26N6O3S and a molecular weight of 502.60 g/mol. Its IUPAC name is (5R)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbaldehyde.

Molecular Properties

• Compound Name: (5R)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbaldehyde
• PubChem CID: 118629394
• Molecular Formula: C26H26N6O3S
• Molecular Weight: 502.60 g/mol
• Exact Mass: 502.18
• IUPAC Name: (5R)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbaldehyde
• SMILES: CS(=O)(=O)c1c(C2CC3CC[C@H](C2)N3C=O)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N
• InChI: InChI=1S/C26H26N6O3S/c1-36(34,35)24-23(18-11-19-8-9-20(12-18)31(19)15-33)30-26-21(14-29-32(26)25(24)27)17-7-10-22(28-13-17)16-5-3-2-4-6-16/h2-7,10,13-15,18-20H,8-9,11-12,27H2,1H3/t18?,19-,20?/m1/s1
• InChIKey: RDFKSJYZMHAPGI-IOJLRTSASA-N
• XLogP: 3.31
• TPSA: 123.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.60
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbaldehyde?

The IUPAC name of (5R)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbaldehyde (CID 118629394) is (5R)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbaldehyde.

What is the SMILES notation for (5R)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbaldehyde?

The canonical SMILES for (5R)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbaldehyde is CS(=O)(=O)c1c(C2CC3CC[C@H](C2)N3C=O)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.

What is the InChIKey of (5R)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbaldehyde?

The InChIKey is RDFKSJYZMHAPGI-IOJLRTSASA-N. The full InChI is InChI=1S/C26H26N6O3S/c1-36(34,35)24-23(18-11-19-8-9-20(12-18)31(19)15-33)30-26-21(14-29-32(26)25(24)27)17-7-10-22(28-13-17)16-5-3-2-4-6-16/h2-7,10,13-15,18-20H,8-9,11-12,27H2,1H3/t18?,19-,20?/m1/s1.

What are the key properties of (5R)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbaldehyde?

(5R)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbaldehyde has a molecular weight of 502.60 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbaldehyde is sourced from PubChem (CID 118629394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).