2-(4-methoxy-1-methylindol-6-yl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C25H30N6O3 — CID 171343602

About 2-(4-methoxy-1-methylindol-6-yl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

2-(4-methoxy-1-methylindol-6-yl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 171343602) has the molecular formula C25H30N6O3 and a molecular weight of 462.55 g/mol. Its IUPAC name is 2-(4-methoxy-1-methylindol-6-yl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-(4-methoxy-1-methylindol-6-yl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 171343602
• Molecular Formula: C25H30N6O3
• Molecular Weight: 462.55 g/mol
• Exact Mass: 462.24
• IUPAC Name: 2-(4-methoxy-1-methylindol-6-yl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4cc(OC)c5ccn(C)c5c4)nn32)CC1
• InChI: InChI=1S/C25H30N6O3/c1-4-21(32)30-11-6-15(7-12-30)18-5-9-27-25-22(24(26)33)23(28-31(18)25)16-13-19-17(8-10-29(19)2)20(14-16)34-3/h4,8,10,13-15,18,27H,1,5-7,9,11-12H2,2-3H3,(H2,26,33)
• InChIKey: WJZXXTJGPNFBSX-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 107.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.55
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-1-methylindol-6-yl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-(4-methoxy-1-methylindol-6-yl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 171343602) is 2-(4-methoxy-1-methylindol-6-yl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-(4-methoxy-1-methylindol-6-yl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-(4-methoxy-1-methylindol-6-yl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4cc(OC)c5ccn(C)c5c4)nn32)CC1.

What is the InChIKey of 2-(4-methoxy-1-methylindol-6-yl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is WJZXXTJGPNFBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O3/c1-4-21(32)30-11-6-15(7-12-30)18-5-9-27-25-22(24(26)33)23(28-31(18)25)16-13-19-17(8-10-29(19)2)20(14-16)34-3/h4,8,10,13-15,18,27H,1,5-7,9,11-12H2,2-3H3,(H2,26,33).

What are the key properties of 2-(4-methoxy-1-methylindol-6-yl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-(4-methoxy-1-methylindol-6-yl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 462.55 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methoxy-1-methylindol-6-yl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 171343602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).