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

C38H58FN7O4Si2 — CID 66733694

IUPACtert-butyl N-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(piperidin-4-ylmethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CC1CCNCC1)c1cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n2ncc(-c3cnc4ccc(F)cc4c3)c2n1
InChIInChI=1S/C38H58FN7O4Si2/c1-38(2,3)50-37(47)45(25-28-12-14-40-15-13-28)34-22-35(44(26-48-16-18-51(4,5)6)27-49-17-19-52(7,8)9)46-36(43-34)32(24-42-46)30-20-29-21-31(39)10-11-33(29)41-23-30/h10-11,20-24,28,40H,12-19,25-27H2,1-9H3
InChIKeyZYCDQHFYENARLV-UHFFFAOYSA-N
MW752.10 g/mol
LogP8.26
Rot. Bonds15

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

tert-butyl N-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(piperidin-4-ylmethyl)carbamate (PubChem CID 66733694) has the molecular formula C38H58FN7O4Si2 and a molecular weight of 752.10 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]-N-(piperidin-4-ylmethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(piperidin-4-ylmethyl)carbamate
PubChem CID66733694
Molecular FormulaC38H58FN7O4Si2
Molecular Weight752.10 g/mol
Exact Mass751.41
IUPAC Nametert-butyl N-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(piperidin-4-ylmethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CC1CCNCC1)c1cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n2ncc(-c3cnc4ccc(F)cc4c3)c2n1
InChIInChI=1S/C38H58FN7O4Si2/c1-38(2,3)50-37(47)45(25-28-12-14-40-15-13-28)34-22-35(44(26-48-16-18-51(4,5)6)27-49-17-19-52(7,8)9)46-36(43-34)32(24-42-46)30-20-29-21-31(39)10-11-33(29)41-23-30/h10-11,20-24,28,40H,12-19,25-27H2,1-9H3
InChIKeyZYCDQHFYENARLV-UHFFFAOYSA-N
XLogP8.26
TPSA106.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.10
LogP ≤ 58.26
H-Bond Donors ≤ 51
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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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]-N-(piperidin-4-ylmethyl)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]-N-(piperidin-4-ylmethyl)carbamate (CID 66733694) is tert-butyl N-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(piperidin-4-ylmethyl)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]-N-(piperidin-4-ylmethyl)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]-N-(piperidin-4-ylmethyl)carbamate is CC(C)(C)OC(=O)N(CC1CCNCC1)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-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(piperidin-4-ylmethyl)carbamate?
The InChIKey is ZYCDQHFYENARLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H58FN7O4Si2/c1-38(2,3)50-37(47)45(25-28-12-14-40-15-13-28)34-22-35(44(26-48-16-18-51(4,5)6)27-49-17-19-52(7,8)9)46-36(43-34)32(24-42-46)30-20-29-21-31(39)10-11-33(29)41-23-30/h10-11,20-24,28,40H,12-19,25-27H2,1-9H3.
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]-N-(piperidin-4-ylmethyl)carbamate?
tert-butyl N-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(piperidin-4-ylmethyl)carbamate has a molecular weight of 752.10 g/mol, XLogP of 8.26, 15 rotatable bonds, 1 hydrogen bond donors, and 10 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]-N-(piperidin-4-ylmethyl)carbamate is sourced from PubChem (CID 66733694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).