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

C20H35ClN8O — CID 137284555

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

2-amino-N-[4-(4-tert-butylpiperazin-1-yl)piperidin-3-yl]-6-chloro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 137284555) has the molecular formula C20H35ClN8O and a molecular weight of 439.01 g/mol. Its IUPAC name is 2-amino-N-[4-(4-tert-butylpiperazin-1-yl)piperidin-3-yl]-6-chloro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[4-(4-tert-butylpiperazin-1-yl)piperidin-3-yl]-6-chloro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 137284555
• Molecular Formula: C20H35ClN8O
• Molecular Weight: 439.01 g/mol
• Exact Mass: 438.26
• IUPAC Name: 2-amino-N-[4-(4-tert-butylpiperazin-1-yl)piperidin-3-yl]-6-chloro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CC(C)(C)N1CCN(C2CCNCC2NC(=O)c2c(N)nn3c2NCC(Cl)C3)CC1
• InChI: InChI=1S/C20H35ClN8O/c1-20(2,3)28-8-6-27(7-9-28)15-4-5-23-11-14(15)25-19(30)16-17(22)26-29-12-13(21)10-24-18(16)29/h13-15,23-24H,4-12H2,1-3H3,(H2,22,26)(H,25,30)
• InChIKey: VNXHJOJCPKRYJI-UHFFFAOYSA-N
• XLogP: 0.37
• TPSA: 103.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.01
LogP ≤ 5	0.37
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-N-[4-(4-tert-butylpiperazin-1-yl)piperidin-3-yl]-6-chloro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-amino-N-[4-(4-tert-butylpiperazin-1-yl)piperidin-3-yl]-6-chloro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 137284555) is 2-amino-N-[4-(4-tert-butylpiperazin-1-yl)piperidin-3-yl]-6-chloro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for 2-amino-N-[4-(4-tert-butylpiperazin-1-yl)piperidin-3-yl]-6-chloro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(C)(C)N1CCN(C2CCNCC2NC(=O)c2c(N)nn3c2NCC(Cl)C3)CC1.

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

The InChIKey is VNXHJOJCPKRYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35ClN8O/c1-20(2,3)28-8-6-27(7-9-28)15-4-5-23-11-14(15)25-19(30)16-17(22)26-29-12-13(21)10-24-18(16)29/h13-15,23-24H,4-12H2,1-3H3,(H2,22,26)(H,25,30).

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

2-amino-N-[4-(4-tert-butylpiperazin-1-yl)piperidin-3-yl]-6-chloro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 439.01 g/mol, XLogP of 0.37, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[4-(4-tert-butylpiperazin-1-yl)piperidin-3-yl]-6-chloro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 137284555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).