tert-butyl 3-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate

C32H44ClN9O4 — CID 160997114

IUPACtert-butyl 3-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2cc(Cl)n3nccc3n2)C1.CC(C)(C)OC(=O)N1CCCC(c2cc(N)n3nccc3n2)C1
InChIInChI=1S/C16H21ClN4O2.C16H23N5O2/c2*1-16(2,3)23-15(22)20-8-4-5-11(10-20)12-9-13(17)21-14(19-12)6-7-18-21/h6-7,9,11H,4-5,8,10H2,1-3H3;6-7,9,11H,4-5,8,10,17H2,1-3H3
InChIKeyTVJXGKBBKUFKNE-UHFFFAOYSA-N
MW654.22 g/mol
LogP5.92
Rot. Bonds2

About tert-butyl 3-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate

tert-butyl 3-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate (PubChem CID 160997114) has the molecular formula C32H44ClN9O4 and a molecular weight of 654.22 g/mol. Its IUPAC name is tert-butyl 3-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
PubChem CID160997114
Molecular FormulaC32H44ClN9O4
Molecular Weight654.22 g/mol
Exact Mass653.32
IUPAC Nametert-butyl 3-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2cc(Cl)n3nccc3n2)C1.CC(C)(C)OC(=O)N1CCCC(c2cc(N)n3nccc3n2)C1
InChIInChI=1S/C16H21ClN4O2.C16H23N5O2/c2*1-16(2,3)23-15(22)20-8-4-5-11(10-20)12-9-13(17)21-14(19-12)6-7-18-21/h6-7,9,11H,4-5,8,10H2,1-3H3;6-7,9,11H,4-5,8,10,17H2,1-3H3
InChIKeyTVJXGKBBKUFKNE-UHFFFAOYSA-N
XLogP5.92
TPSA145.48 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500654.22
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate (CID 160997114) is tert-butyl 3-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(c2cc(Cl)n3nccc3n2)C1.CC(C)(C)OC(=O)N1CCCC(c2cc(N)n3nccc3n2)C1.
What is the InChIKey of tert-butyl 3-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate?
The InChIKey is TVJXGKBBKUFKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O2.C16H23N5O2/c2*1-16(2,3)23-15(22)20-8-4-5-11(10-20)12-9-13(17)21-14(19-12)6-7-18-21/h6-7,9,11H,4-5,8,10H2,1-3H3;6-7,9,11H,4-5,8,10,17H2,1-3H3.
What are the key properties of tert-butyl 3-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate?
tert-butyl 3-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-(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 3-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate is sourced from PubChem (CID 160997114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).