tert-butyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate

C32H44ClN9O4 — CID 162001847

About tert-butyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate

tert-butyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate (PubChem CID 162001847) has the molecular formula C32H44ClN9O4 and a molecular weight of 654.22 g/mol. Its IUPAC name is tert-butyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
• PubChem CID: 162001847
• Molecular Formula: C32H44ClN9O4
• Molecular Weight: 654.22 g/mol
• Exact Mass: 653.32
• IUPAC Name: tert-butyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(c2cc(Cl)n3nccc3n2)CC1.CC(C)(C)OC(=O)N1CCC(c2cc(N)n3nccc3n2)CC1
• InChI: InChI=1S/C16H21ClN4O2.C16H23N5O2/c2*1-16(2,3)23-15(22)20-8-5-11(6-9-20)12-10-13(17)21-14(19-12)4-7-18-21/h4,7,10-11H,5-6,8-9H2,1-3H3;4,7,10-11H,5-6,8-9,17H2,1-3H3
• InChIKey: YSHXYEMIQMGWSQ-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 145.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	654.22
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate (CID 162001847) is tert-butyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(Cl)n3nccc3n2)CC1.CC(C)(C)OC(=O)N1CCC(c2cc(N)n3nccc3n2)CC1.

What is the InChIKey of tert-butyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate?

The InChIKey is YSHXYEMIQMGWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O2.C16H23N5O2/c2*1-16(2,3)23-15(22)20-8-5-11(6-9-20)12-10-13(17)21-14(19-12)4-7-18-21/h4,7,10-11H,5-6,8-9H2,1-3H3;4,7,10-11H,5-6,8-9,17H2,1-3H3.

What are the key properties of tert-butyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate?

tert-butyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate has a molecular weight of 654.22 g/mol, XLogP of 5.92, 2 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate is sourced from PubChem (CID 162001847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).