tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-pentylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate

C34H62N4O4Si2 — CID 67501559

IUPACtert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-pentylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate
SMILESCCCCCc1cnn2c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)cc(C3CCC(C(=O)OC(C)(C)C)CC3)nc12
InChIInChI=1S/C34H62N4O4Si2/c1-11-12-13-14-29-24-35-38-31(37(25-40-19-21-43(5,6)7)26-41-20-22-44(8,9)10)23-30(36-32(29)38)27-15-17-28(18-16-27)33(39)42-34(2,3)4/h23-24,27-28H,11-22,25-26H2,1-10H3
InChIKeyGWWCOAZAVPPKTC-UHFFFAOYSA-N
MW647.07 g/mol
LogP8.51
Rot. Bonds17

About tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-pentylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate

tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-pentylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate (PubChem CID 67501559) has the molecular formula C34H62N4O4Si2 and a molecular weight of 647.07 g/mol. Its IUPAC name is tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-pentylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-pentylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate
PubChem CID67501559
Molecular FormulaC34H62N4O4Si2
Molecular Weight647.07 g/mol
Exact Mass646.43
IUPAC Nametert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-pentylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate
SMILESCCCCCc1cnn2c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)cc(C3CCC(C(=O)OC(C)(C)C)CC3)nc12
InChIInChI=1S/C34H62N4O4Si2/c1-11-12-13-14-29-24-35-38-31(37(25-40-19-21-43(5,6)7)26-41-20-22-44(8,9)10)23-30(36-32(29)38)27-15-17-28(18-16-27)33(39)42-34(2,3)4/h23-24,27-28H,11-22,25-26H2,1-10H3
InChIKeyGWWCOAZAVPPKTC-UHFFFAOYSA-N
XLogP8.51
TPSA78.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.07
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[bis(2-trimethylsilylethoxymethyl)amino]-3-pentylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-pentylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate (CID 67501559) is tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-pentylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-pentylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-pentylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate is CCCCCc1cnn2c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)cc(C3CCC(C(=O)OC(C)(C)C)CC3)nc12.
What is the InChIKey of tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-pentylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate?
The InChIKey is GWWCOAZAVPPKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H62N4O4Si2/c1-11-12-13-14-29-24-35-38-31(37(25-40-19-21-43(5,6)7)26-41-20-22-44(8,9)10)23-30(36-32(29)38)27-15-17-28(18-16-27)33(39)42-34(2,3)4/h23-24,27-28H,11-22,25-26H2,1-10H3.
What are the key properties of tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-pentylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate?
tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-pentylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate has a molecular weight of 647.07 g/mol, XLogP of 8.51, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-pentylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 67501559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).