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

C45H64FN7O4Si2 — CID 86664797

IUPACtert-butyl N-[(1-benzylpiperidin-4-yl)methyl]-N-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]carbamate
SMILESCC(C)(C)OC(=O)N(CC1CCN(Cc2ccccc2)CC1)c1cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n2ncc(-c3cnc4ccc(F)cc4c3)c2n1
InChIInChI=1S/C45H64FN7O4Si2/c1-45(2,3)57-44(54)52(31-35-17-19-50(20-18-35)30-34-13-11-10-12-14-34)41-27-42(51(32-55-21-23-58(4,5)6)33-56-22-24-59(7,8)9)53-43(49-41)39(29-48-53)37-25-36-26-38(46)15-16-40(36)47-28-37/h10-16,25-29,35H,17-24,30-33H2,1-9H3
InChIKeyLTURABRHGNVYBF-UHFFFAOYSA-N
MW842.22 g/mol
LogP10.17
Rot. Bonds17

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

tert-butyl N-[(1-benzylpiperidin-4-yl)methyl]-N-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]carbamate (PubChem CID 86664797) has the molecular formula C45H64FN7O4Si2 and a molecular weight of 842.22 g/mol. Its IUPAC name is tert-butyl N-[(1-benzylpiperidin-4-yl)methyl]-N-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1-benzylpiperidin-4-yl)methyl]-N-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]carbamate
PubChem CID86664797
Molecular FormulaC45H64FN7O4Si2
Molecular Weight842.22 g/mol
Exact Mass841.45
IUPAC Nametert-butyl N-[(1-benzylpiperidin-4-yl)methyl]-N-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]carbamate
SMILESCC(C)(C)OC(=O)N(CC1CCN(Cc2ccccc2)CC1)c1cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n2ncc(-c3cnc4ccc(F)cc4c3)c2n1
InChIInChI=1S/C45H64FN7O4Si2/c1-45(2,3)57-44(54)52(31-35-17-19-50(20-18-35)30-34-13-11-10-12-14-34)41-27-42(51(32-55-21-23-58(4,5)6)33-56-22-24-59(7,8)9)53-43(49-41)39(29-48-53)37-25-36-26-38(46)15-16-40(36)47-28-37/h10-16,25-29,35H,17-24,30-33H2,1-9H3
InChIKeyLTURABRHGNVYBF-UHFFFAOYSA-N
XLogP10.17
TPSA97.56 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.22
LogP ≤ 510.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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Related Compounds

4-[4-(3-Quinolin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]morpholine
CID 60182389
Ethyl 3-(3-(3,4-difluorophenyl)-2-(pyridin-4-yl)-1,2-dihydropyrazolo[1,5-a]pyrimidin-7-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 45486203
4-[6-[4-(4-Methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline;tris(2,2,2-trifluoroacetic acid)
CID 60182379
4-[4-(3-Quinolin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]morpholine;bis(2,2,2-trifluoroacetic acid)
CID 60182382
Tert-butyl 4-[(4-amino-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]piperidine-1-carboxylate
CID 122196575
US20240043448, Example 107
CID 156678365
Tert-butyl 3-[2-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 46950357
Tert-butyl 4-[2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-1-yl]ethyl]piperidine-1-carboxylate
CID 10416080
5-(1-(t-butoxycarbonyl)piperidin-4-yl)-7-(2-(1(S)-phenylethyl)amino-4-pyridyl)-8-(3-(trifluoromethyl)phenyl)-1,2,4-triazolo[4,3-c]pyrimidine
CID 20816905
tert-butyl N-[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate
CID 21068482
tert-butyl N-[5-phenyl-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate
CID 21068485
tert-butyl N-[5-(2-fluorophenyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-4-ylmethyl)carbamate
CID 21068491

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1-benzylpiperidin-4-yl)methyl]-N-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]carbamate?
The IUPAC name of tert-butyl N-[(1-benzylpiperidin-4-yl)methyl]-N-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]carbamate (CID 86664797) is tert-butyl N-[(1-benzylpiperidin-4-yl)methyl]-N-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1-benzylpiperidin-4-yl)methyl]-N-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1-benzylpiperidin-4-yl)methyl]-N-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]carbamate is CC(C)(C)OC(=O)N(CC1CCN(Cc2ccccc2)CC1)c1cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n2ncc(-c3cnc4ccc(F)cc4c3)c2n1.
What is the InChIKey of tert-butyl N-[(1-benzylpiperidin-4-yl)methyl]-N-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]carbamate?
The InChIKey is LTURABRHGNVYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H64FN7O4Si2/c1-45(2,3)57-44(54)52(31-35-17-19-50(20-18-35)30-34-13-11-10-12-14-34)41-27-42(51(32-55-21-23-58(4,5)6)33-56-22-24-59(7,8)9)53-43(49-41)39(29-48-53)37-25-36-26-38(46)15-16-40(36)47-28-37/h10-16,25-29,35H,17-24,30-33H2,1-9H3.
What are the key properties of tert-butyl N-[(1-benzylpiperidin-4-yl)methyl]-N-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]carbamate?
tert-butyl N-[(1-benzylpiperidin-4-yl)methyl]-N-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]carbamate has a molecular weight of 842.22 g/mol, XLogP of 10.17, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1-benzylpiperidin-4-yl)methyl]-N-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]carbamate is sourced from PubChem (CID 86664797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).