2-amino-6-chloro-N-[5-fluoro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C17H28ClFN8O — CID 137284494

About 2-amino-6-chloro-N-[5-fluoro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

2-amino-6-chloro-N-[5-fluoro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 137284494) has the molecular formula C17H28ClFN8O and a molecular weight of 414.92 g/mol. Its IUPAC name is 2-amino-6-chloro-N-[5-fluoro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-6-chloro-N-[5-fluoro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 137284494
• Molecular Formula: C17H28ClFN8O
• Molecular Weight: 414.92 g/mol
• Exact Mass: 414.21
• IUPAC Name: 2-amino-6-chloro-N-[5-fluoro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CN1CCN(C2C(F)CNCC2NC(=O)c2c(N)nn3c2NCC(Cl)C3)CC1
• InChI: InChI=1S/C17H28ClFN8O/c1-25-2-4-26(5-3-25)14-11(19)7-21-8-12(14)23-17(28)13-15(20)24-27-9-10(18)6-22-16(13)27/h10-12,14,21-22H,2-9H2,1H3,(H2,20,24)(H,23,28)
• InChIKey: ALEYPIRDTQDKRF-UHFFFAOYSA-N
• XLogP: -0.85
• TPSA: 103.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.92
LogP ≤ 5	-0.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-chloro-N-[5-fluoro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-6-chloro-N-[5-fluoro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 137284494) is 2-amino-6-chloro-N-[5-fluoro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-amino-6-chloro-N-[5-fluoro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-amino-6-chloro-N-[5-fluoro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CN1CCN(C2C(F)CNCC2NC(=O)c2c(N)nn3c2NCC(Cl)C3)CC1.

What is the InChIKey of 2-amino-6-chloro-N-[5-fluoro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is ALEYPIRDTQDKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClFN8O/c1-25-2-4-26(5-3-25)14-11(19)7-21-8-12(14)23-17(28)13-15(20)24-27-9-10(18)6-22-16(13)27/h10-12,14,21-22H,2-9H2,1H3,(H2,20,24)(H,23,28).

What are the key properties of 2-amino-6-chloro-N-[5-fluoro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-amino-6-chloro-N-[5-fluoro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 414.92 g/mol, XLogP of -0.85, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-chloro-N-[5-fluoro-4-(4-methylpiperazin-1-yl)piperidin-3-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 137284494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).