tert-butyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-prop-2-enylamino]piperidine-1-carboxylate

C40H59BrFN7O4Si2 — CID 66980187

IUPACtert-butyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-prop-2-enylamino]piperidine-1-carboxylate
SMILESC=CCN(c1nc2c(-c3cnc4ccc(F)cc4c3)cnn2c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c1Br)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C40H59BrFN7O4Si2/c1-11-16-48(32-14-17-46(18-15-32)39(50)53-40(2,3)4)37-35(41)38(47(27-51-19-21-54(5,6)7)28-52-20-22-55(8,9)10)49-36(45-37)33(26-44-49)30-23-29-24-31(42)12-13-34(29)43-25-30/h11-13,23-26,32H,1,14-22,27-28H2,2-10H3
InChIKeyISYVHNQGHWRYHA-UHFFFAOYSA-N
MW857.03 g/mol
LogP9.67
Rot. Bonds16

About tert-butyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-prop-2-enylamino]piperidine-1-carboxylate

tert-butyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-prop-2-enylamino]piperidine-1-carboxylate (PubChem CID 66980187) has the molecular formula C40H59BrFN7O4Si2 and a molecular weight of 857.03 g/mol. Its IUPAC name is tert-butyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-prop-2-enylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-prop-2-enylamino]piperidine-1-carboxylate
PubChem CID66980187
Molecular FormulaC40H59BrFN7O4Si2
Molecular Weight857.03 g/mol
Exact Mass855.33
IUPAC Nametert-butyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-prop-2-enylamino]piperidine-1-carboxylate
SMILESC=CCN(c1nc2c(-c3cnc4ccc(F)cc4c3)cnn2c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c1Br)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C40H59BrFN7O4Si2/c1-11-16-48(32-14-17-46(18-15-32)39(50)53-40(2,3)4)37-35(41)38(47(27-51-19-21-54(5,6)7)28-52-20-22-55(8,9)10)49-36(45-37)33(26-44-49)30-23-29-24-31(42)12-13-34(29)43-25-30/h11-13,23-26,32H,1,14-22,27-28H2,2-10H3
InChIKeyISYVHNQGHWRYHA-UHFFFAOYSA-N
XLogP9.67
TPSA97.56 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.03
LogP ≤ 59.67
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-prop-2-enylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-prop-2-enylamino]piperidine-1-carboxylate (CID 66980187) is tert-butyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-prop-2-enylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-prop-2-enylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-prop-2-enylamino]piperidine-1-carboxylate is C=CCN(c1nc2c(-c3cnc4ccc(F)cc4c3)cnn2c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c1Br)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-prop-2-enylamino]piperidine-1-carboxylate?
The InChIKey is ISYVHNQGHWRYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H59BrFN7O4Si2/c1-11-16-48(32-14-17-46(18-15-32)39(50)53-40(2,3)4)37-35(41)38(47(27-51-19-21-54(5,6)7)28-52-20-22-55(8,9)10)49-36(45-37)33(26-44-49)30-23-29-24-31(42)12-13-34(29)43-25-30/h11-13,23-26,32H,1,14-22,27-28H2,2-10H3.
What are the key properties of tert-butyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-prop-2-enylamino]piperidine-1-carboxylate?
tert-butyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-prop-2-enylamino]piperidine-1-carboxylate has a molecular weight of 857.03 g/mol, XLogP of 9.67, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-prop-2-enylamino]piperidine-1-carboxylate is sourced from PubChem (CID 66980187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).