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

C46H76N8O6Si2 — CID 157255317

IUPACtert-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
SMILESCC(C)(C)OC(=O)C1CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3nccc3n2)CC1.CC(C)(C)OC(=O)C1CCC(c2cc(N)n3nccc3n2)CC1
InChIInChI=1S/C29H52N4O4Si2.C17H24N4O2/c1-29(2,3)37-28(34)24-12-10-23(11-13-24)25-20-27(33-26(31-25)14-15-30-33)32(21-35-16-18-38(4,5)6)22-36-17-19-39(7,8)9;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/h14-15,20,23-24H,10-13,16-19,21-22H2,1-9H3;8-12H,4-7,18H2,1-3H3
InChIKeyAWUZRKATYIVHQK-UHFFFAOYSA-N
MW893.34 g/mol
LogP9.70
Rot. Bonds15

About 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

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 (PubChem CID 157255317) has the molecular formula C46H76N8O6Si2 and a molecular weight of 893.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID157255317
Molecular FormulaC46H76N8O6Si2
Molecular Weight893.34 g/mol
Exact Mass892.54
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)C1CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3nccc3n2)CC1.CC(C)(C)OC(=O)C1CCC(c2cc(N)n3nccc3n2)CC1
InChIInChI=1S/C29H52N4O4Si2.C17H24N4O2/c1-29(2,3)37-28(34)24-12-10-23(11-13-24)25-20-27(33-26(31-25)14-15-30-33)32(21-35-16-18-38(4,5)6)22-36-17-19-39(7,8)9;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/h14-15,20,23-24H,10-13,16-19,21-22H2,1-9H3;8-12H,4-7,18H2,1-3H3
InChIKeyAWUZRKATYIVHQK-UHFFFAOYSA-N
XLogP9.70
TPSA160.70 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500893.34
LogP ≤ 59.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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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-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[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-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate (CID 157255317) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)C1CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)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-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate?
The InChIKey is AWUZRKATYIVHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52N4O4Si2.C17H24N4O2/c1-29(2,3)37-28(34)24-12-10-23(11-13-24)25-20-27(33-26(31-25)14-15-30-33)32(21-35-16-18-38(4,5)6)22-36-17-19-39(7,8)9;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/h14-15,20,23-24H,10-13,16-19,21-22H2,1-9H3;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-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[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-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate has a molecular weight of 893.34 g/mol, XLogP of 9.70, 15 rotatable bonds, 1 hydrogen bond donors, and 14 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-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 157255317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).