3-[7-amino-5-[1-(2-methylsulfonylacetyl)piperidin-4-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]propanal

C28H30N6O4S — CID 163422473

About 3-[7-amino-5-[1-(2-methylsulfonylacetyl)piperidin-4-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]propanal

3-[7-amino-5-[1-(2-methylsulfonylacetyl)piperidin-4-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]propanal (PubChem CID 163422473) has the molecular formula C28H30N6O4S and a molecular weight of 546.65 g/mol. Its IUPAC name is 3-[7-amino-5-[1-(2-methylsulfonylacetyl)piperidin-4-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]propanal.

Molecular Properties

• Compound Name: 3-[7-amino-5-[1-(2-methylsulfonylacetyl)piperidin-4-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]propanal
• PubChem CID: 163422473
• Molecular Formula: C28H30N6O4S
• Molecular Weight: 546.65 g/mol
• Exact Mass: 546.20
• IUPAC Name: 3-[7-amino-5-[1-(2-methylsulfonylacetyl)piperidin-4-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]propanal
• SMILES: CS(=O)(=O)CC(=O)N1CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N)c2CCC=O)CC1
• InChI: InChI=1S/C28H30N6O4S/c1-39(37,38)18-25(36)33-13-11-20(12-14-33)26-22(8-5-15-35)27(29)34-28(32-26)23(17-31-34)21-9-10-24(30-16-21)19-6-3-2-4-7-19/h2-4,6-7,9-10,15-17,20H,5,8,11-14,18,29H2,1H3
• InChIKey: AJPSNNCBPADPFE-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 140.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.65
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
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 3-[7-amino-5-[1-(2-methylsulfonylacetyl)piperidin-4-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]propanal?

The IUPAC name of 3-[7-amino-5-[1-(2-methylsulfonylacetyl)piperidin-4-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]propanal (CID 163422473) is 3-[7-amino-5-[1-(2-methylsulfonylacetyl)piperidin-4-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]propanal.

What is the SMILES notation for 3-[7-amino-5-[1-(2-methylsulfonylacetyl)piperidin-4-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]propanal?

The canonical SMILES for 3-[7-amino-5-[1-(2-methylsulfonylacetyl)piperidin-4-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]propanal is CS(=O)(=O)CC(=O)N1CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N)c2CCC=O)CC1.

What is the InChIKey of 3-[7-amino-5-[1-(2-methylsulfonylacetyl)piperidin-4-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]propanal?

The InChIKey is AJPSNNCBPADPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O4S/c1-39(37,38)18-25(36)33-13-11-20(12-14-33)26-22(8-5-15-35)27(29)34-28(32-26)23(17-31-34)21-9-10-24(30-16-21)19-6-3-2-4-7-19/h2-4,6-7,9-10,15-17,20H,5,8,11-14,18,29H2,1H3.

What are the key properties of 3-[7-amino-5-[1-(2-methylsulfonylacetyl)piperidin-4-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]propanal?

3-[7-amino-5-[1-(2-methylsulfonylacetyl)piperidin-4-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]propanal has a molecular weight of 546.65 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-amino-5-[1-(2-methylsulfonylacetyl)piperidin-4-yl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]propanal is sourced from PubChem (CID 163422473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).