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

C40H64N8O6Si2 — CID 157278114

IUPACmethyl 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
SMILESCOC(=O)C1CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3nccc3n2)CC1.COC(=O)C1CCC(c2cc(N)n3nccc3n2)CC1
InChIInChI=1S/C26H46N4O4Si2.C14H18N4O2/c1-32-26(31)22-10-8-21(9-11-22)23-18-25(30-24(28-23)12-13-27-30)29(19-33-14-16-35(2,3)4)20-34-15-17-36(5,6)7;1-20-14(19)10-4-2-9(3-5-10)11-8-12(15)18-13(17-11)6-7-16-18/h12-13,18,21-22H,8-11,14-17,19-20H2,1-7H3;6-10H,2-5,15H2,1H3
InChIKeyAZIMMBCJRYZWAP-UHFFFAOYSA-N
MW809.17 g/mol
LogP7.37
Rot. Bonds15

About 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

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 (PubChem CID 157278114) has the molecular formula C40H64N8O6Si2 and a molecular weight of 809.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID157278114
Molecular FormulaC40H64N8O6Si2
Molecular Weight809.17 g/mol
Exact Mass808.45
IUPAC Namemethyl 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
SMILESCOC(=O)C1CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3nccc3n2)CC1.COC(=O)C1CCC(c2cc(N)n3nccc3n2)CC1
InChIInChI=1S/C26H46N4O4Si2.C14H18N4O2/c1-32-26(31)22-10-8-21(9-11-22)23-18-25(30-24(28-23)12-13-27-30)29(19-33-14-16-35(2,3)4)20-34-15-17-36(5,6)7;1-20-14(19)10-4-2-9(3-5-10)11-8-12(15)18-13(17-11)6-7-16-18/h12-13,18,21-22H,8-11,14-17,19-20H2,1-7H3;6-10H,2-5,15H2,1H3
InChIKeyAZIMMBCJRYZWAP-UHFFFAOYSA-N
XLogP7.37
TPSA160.70 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500809.17
LogP ≤ 57.37
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3nccc3n2)CC1.COC(=O)C1CCC(c2cc(N)n3nccc3n2)CC1.
What is the InChIKey of 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?
The InChIKey is AZIMMBCJRYZWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46N4O4Si2.C14H18N4O2/c1-32-26(31)22-10-8-21(9-11-22)23-18-25(30-24(28-23)12-13-27-30)29(19-33-14-16-35(2,3)4)20-34-15-17-36(5,6)7;1-20-14(19)10-4-2-9(3-5-10)11-8-12(15)18-13(17-11)6-7-16-18/h12-13,18,21-22H,8-11,14-17,19-20H2,1-7H3;6-10H,2-5,15H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 809.17 g/mol, XLogP of 7.37, 15 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157278114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).