5-N-(1-tert-butylpiperidin-4-yl)-3-(6-fluoroquinolin-3-yl)-7-N,7-N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine

C36H56FN7O2Si2 — CID 66980203

IUPAC5-N-(1-tert-butylpiperidin-4-yl)-3-(6-fluoroquinolin-3-yl)-7-N,7-N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine
SMILESCC(C)(C)N1CCC(Nc2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4cnc5ccc(F)cc5c4)c3n2)CC1
InChIInChI=1S/C36H56FN7O2Si2/c1-36(2,3)43-14-12-30(13-15-43)40-33-22-34(42(25-45-16-18-47(4,5)6)26-46-17-19-48(7,8)9)44-35(41-33)31(24-39-44)28-20-27-21-29(37)10-11-32(27)38-23-28/h10-11,20-24,30H,12-19,25-26H2,1-9H3,(H,40,41)
InChIKeyGBUPDMHWSYLOOW-UHFFFAOYSA-N
MW694.06 g/mol
LogP8.19
Rot. Bonds14

About 5-N-(1-tert-butylpiperidin-4-yl)-3-(6-fluoroquinolin-3-yl)-7-N,7-N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine

5-N-(1-tert-butylpiperidin-4-yl)-3-(6-fluoroquinolin-3-yl)-7-N,7-N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine (PubChem CID 66980203) has the molecular formula C36H56FN7O2Si2 and a molecular weight of 694.06 g/mol. Its IUPAC name is 5-N-(1-tert-butylpiperidin-4-yl)-3-(6-fluoroquinolin-3-yl)-7-N,7-N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name5-N-(1-tert-butylpiperidin-4-yl)-3-(6-fluoroquinolin-3-yl)-7-N,7-N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine
PubChem CID66980203
Molecular FormulaC36H56FN7O2Si2
Molecular Weight694.06 g/mol
Exact Mass693.40
IUPAC Name5-N-(1-tert-butylpiperidin-4-yl)-3-(6-fluoroquinolin-3-yl)-7-N,7-N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine
SMILESCC(C)(C)N1CCC(Nc2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4cnc5ccc(F)cc5c4)c3n2)CC1
InChIInChI=1S/C36H56FN7O2Si2/c1-36(2,3)43-14-12-30(13-15-43)40-33-22-34(42(25-45-16-18-47(4,5)6)26-46-17-19-48(7,8)9)44-35(41-33)31(24-39-44)28-20-27-21-29(37)10-11-32(27)38-23-28/h10-11,20-24,30H,12-19,25-26H2,1-9H3,(H,40,41)
InChIKeyGBUPDMHWSYLOOW-UHFFFAOYSA-N
XLogP8.19
TPSA80.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.06
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 5-N-(1-tert-butylpiperidin-4-yl)-3-(6-fluoroquinolin-3-yl)-7-N,7-N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine?
The IUPAC name of 5-N-(1-tert-butylpiperidin-4-yl)-3-(6-fluoroquinolin-3-yl)-7-N,7-N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine (CID 66980203) is 5-N-(1-tert-butylpiperidin-4-yl)-3-(6-fluoroquinolin-3-yl)-7-N,7-N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine.
What is the SMILES notation for 5-N-(1-tert-butylpiperidin-4-yl)-3-(6-fluoroquinolin-3-yl)-7-N,7-N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine?
The canonical SMILES for 5-N-(1-tert-butylpiperidin-4-yl)-3-(6-fluoroquinolin-3-yl)-7-N,7-N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine is CC(C)(C)N1CCC(Nc2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4cnc5ccc(F)cc5c4)c3n2)CC1.
What is the InChIKey of 5-N-(1-tert-butylpiperidin-4-yl)-3-(6-fluoroquinolin-3-yl)-7-N,7-N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine?
The InChIKey is GBUPDMHWSYLOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56FN7O2Si2/c1-36(2,3)43-14-12-30(13-15-43)40-33-22-34(42(25-45-16-18-47(4,5)6)26-46-17-19-48(7,8)9)44-35(41-33)31(24-39-44)28-20-27-21-29(37)10-11-32(27)38-23-28/h10-11,20-24,30H,12-19,25-26H2,1-9H3,(H,40,41).
What are the key properties of 5-N-(1-tert-butylpiperidin-4-yl)-3-(6-fluoroquinolin-3-yl)-7-N,7-N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine?
5-N-(1-tert-butylpiperidin-4-yl)-3-(6-fluoroquinolin-3-yl)-7-N,7-N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine has a molecular weight of 694.06 g/mol, XLogP of 8.19, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(1-tert-butylpiperidin-4-yl)-3-(6-fluoroquinolin-3-yl)-7-N,7-N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine is sourced from PubChem (CID 66980203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).