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

C34H46ClN7O4 — CID 159992808

IUPACtert-butyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate;tert-butyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC(c2cc(Cl)n3nccc3n2)CC1.CC(C)(C)OC(=O)C1CCC(c2cc(N)n3nccc3n2)CC1
InChIInChI=1S/C17H22ClN3O2.C17H24N4O2/c2*1-17(2,3)23-16(22)12-6-4-11(5-7-12)13-10-14(18)21-15(20-13)8-9-19-21/h8-12H,4-7H2,1-3H3;8-12H,4-7,18H2,1-3H3
InChIKeyOHDVADMCFOXQJF-UHFFFAOYSA-N
MW652.24 g/mol
LogP6.93
Rot. Bonds4

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

tert-butyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate;tert-butyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate (PubChem CID 159992808) has the molecular formula C34H46ClN7O4 and a molecular weight of 652.24 g/mol. Its IUPAC name is tert-butyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate;tert-butyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate;tert-butyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate
PubChem CID159992808
Molecular FormulaC34H46ClN7O4
Molecular Weight652.24 g/mol
Exact Mass651.33
IUPAC Nametert-butyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate;tert-butyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC(c2cc(Cl)n3nccc3n2)CC1.CC(C)(C)OC(=O)C1CCC(c2cc(N)n3nccc3n2)CC1
InChIInChI=1S/C17H22ClN3O2.C17H24N4O2/c2*1-17(2,3)23-16(22)12-6-4-11(5-7-12)13-10-14(18)21-15(20-13)8-9-19-21/h8-12H,4-7H2,1-3H3;8-12H,4-7,18H2,1-3H3
InChIKeyOHDVADMCFOXQJF-UHFFFAOYSA-N
XLogP6.93
TPSA139.00 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500652.24
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate;tert-butyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-(7-Amino-pyrazolo[1,5-a]pyrimidin-5-yl)-cyclohexanecarboxylic acid methyl ester
CID 66733907
Ethyl 4-((7-aminopyrazolo[1,5-a]pyrimidin-5-yl)methyl)cyclohexanecarboxylate
CID 66896915
Butyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate
CID 67513690
Tert-butyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate
CID 68089462
Tert-butyl 4-(7-amino-3-iodopyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate
CID 68091011
4-(7-Chloro-pyrazolo[1,5-a]pyrimidin-5-yl)-cyclohexanecarboxylic acid methyl ester
CID 86664779
Ethyl 4-((7-chloropyrazolo[1,5-a]pyrimidin-5-yl)methyl)cyclohexanecarboxylate
CID 86667835
4-(7-Chloro-pyrazolo[1,5-a]pyrimidin-5-yl)-cyclohexanecarboxylic acid t-butyl ester
CID 86667838
Tert-butyl 5-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-2-carboxylate
CID 90767255
Tert-butyl 4-(4-chlorophenyl)-3-[5-(methylamino)-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]butanoate
CID 118143002
Tert-butyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate;tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate
CID 157255317
Methyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate
CID 157278114

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate;tert-butyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate?
The IUPAC name of tert-butyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate;tert-butyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate (CID 159992808) is tert-butyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate;tert-butyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate;tert-butyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate;tert-butyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate is CC(C)(C)OC(=O)C1CCC(c2cc(Cl)n3nccc3n2)CC1.CC(C)(C)OC(=O)C1CCC(c2cc(N)n3nccc3n2)CC1.
What is the InChIKey of tert-butyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate;tert-butyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate?
The InChIKey is OHDVADMCFOXQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O2.C17H24N4O2/c2*1-17(2,3)23-16(22)12-6-4-11(5-7-12)13-10-14(18)21-15(20-13)8-9-19-21/h8-12H,4-7H2,1-3H3;8-12H,4-7,18H2,1-3H3.
What are the key properties of tert-butyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate;tert-butyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate?
tert-butyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate;tert-butyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate has a molecular weight of 652.24 g/mol, XLogP of 6.93, 4 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)cyclohexane-1-carboxylate;tert-butyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 159992808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).