tert-butyl N-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]-N-[1-(2-methoxypropanoyl)piperidin-4-yl]carbamate

C42H64FN7O6Si2 — CID 70215499

IUPACtert-butyl N-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]-N-[1-(2-methoxypropanoyl)piperidin-4-yl]carbamate
SMILESCOC(C)C(=O)N1CCC(N(Cc2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4cnc5ccc(F)cc5c4)c3n2)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C42H64FN7O6Si2/c1-30(53-5)40(51)47-16-14-35(15-17-47)49(41(52)56-42(2,3)4)27-34-24-38(48(28-54-18-20-57(6,7)8)29-55-19-21-58(9,10)11)50-39(46-34)36(26-45-50)32-22-31-23-33(43)12-13-37(31)44-25-32/h12-13,22-26,30,35H,14-21,27-29H2,1-11H3
InChIKeyRKQQVEGFJPNZDL-UHFFFAOYSA-N
MW838.19 g/mol
LogP8.28
Rot. Bonds17

About tert-butyl N-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]-N-[1-(2-methoxypropanoyl)piperidin-4-yl]carbamate

tert-butyl N-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]-N-[1-(2-methoxypropanoyl)piperidin-4-yl]carbamate (PubChem CID 70215499) has the molecular formula C42H64FN7O6Si2 and a molecular weight of 838.19 g/mol. Its IUPAC name is tert-butyl N-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]-N-[1-(2-methoxypropanoyl)piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]-N-[1-(2-methoxypropanoyl)piperidin-4-yl]carbamate
PubChem CID70215499
Molecular FormulaC42H64FN7O6Si2
Molecular Weight838.19 g/mol
Exact Mass837.44
IUPAC Nametert-butyl N-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]-N-[1-(2-methoxypropanoyl)piperidin-4-yl]carbamate
SMILESCOC(C)C(=O)N1CCC(N(Cc2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4cnc5ccc(F)cc5c4)c3n2)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C42H64FN7O6Si2/c1-30(53-5)40(51)47-16-14-35(15-17-47)49(41(52)56-42(2,3)4)27-34-24-38(48(28-54-18-20-57(6,7)8)29-55-19-21-58(9,10)11)50-39(46-34)36(26-45-50)32-22-31-23-33(43)12-13-37(31)44-25-32/h12-13,22-26,30,35H,14-21,27-29H2,1-11H3
InChIKeyRKQQVEGFJPNZDL-UHFFFAOYSA-N
XLogP8.28
TPSA123.86 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500838.19
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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'}

Analyze tert-butyl N-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]-N-[1-(2-methoxypropanoyl)piperidin-4-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]-N-[1-(2-methoxypropanoyl)piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]-N-[1-(2-methoxypropanoyl)piperidin-4-yl]carbamate (CID 70215499) is tert-butyl N-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]-N-[1-(2-methoxypropanoyl)piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]-N-[1-(2-methoxypropanoyl)piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]-N-[1-(2-methoxypropanoyl)piperidin-4-yl]carbamate is COC(C)C(=O)N1CCC(N(Cc2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4cnc5ccc(F)cc5c4)c3n2)C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]-N-[1-(2-methoxypropanoyl)piperidin-4-yl]carbamate?
The InChIKey is RKQQVEGFJPNZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H64FN7O6Si2/c1-30(53-5)40(51)47-16-14-35(15-17-47)49(41(52)56-42(2,3)4)27-34-24-38(48(28-54-18-20-57(6,7)8)29-55-19-21-58(9,10)11)50-39(46-34)36(26-45-50)32-22-31-23-33(43)12-13-37(31)44-25-32/h12-13,22-26,30,35H,14-21,27-29H2,1-11H3.
What are the key properties of tert-butyl N-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]-N-[1-(2-methoxypropanoyl)piperidin-4-yl]carbamate?
tert-butyl N-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]-N-[1-(2-methoxypropanoyl)piperidin-4-yl]carbamate has a molecular weight of 838.19 g/mol, XLogP of 8.28, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]-N-[1-(2-methoxypropanoyl)piperidin-4-yl]carbamate is sourced from PubChem (CID 70215499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).