[1-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]cyclopropyl]methanol

C32H46BrFN6O3Si2 — CID 67494534

IUPAC[1-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]cyclopropyl]methanol
SMILESCN(c1nc2c(-c3cnc4ccc(F)cc4c3)cnn2c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c1Br)C1(CO)CC1
InChIInChI=1S/C32H46BrFN6O3Si2/c1-38(32(20-41)10-11-32)30-28(33)31(39(21-42-12-14-44(2,3)4)22-43-13-15-45(5,6)7)40-29(37-30)26(19-36-40)24-16-23-17-25(34)8-9-27(23)35-18-24/h8-9,16-19,41H,10-15,20-22H2,1-7H3
InChIKeyQDOLKJZZXXROPH-UHFFFAOYSA-N
MW717.83 g/mol
LogP7.24
Rot. Bonds15

About [1-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]cyclopropyl]methanol

[1-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]cyclopropyl]methanol (PubChem CID 67494534) has the molecular formula C32H46BrFN6O3Si2 and a molecular weight of 717.83 g/mol. Its IUPAC name is [1-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]cyclopropyl]methanol.

Molecular Properties

Compound Name[1-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]cyclopropyl]methanol
PubChem CID67494534
Molecular FormulaC32H46BrFN6O3Si2
Molecular Weight717.83 g/mol
Exact Mass716.23
IUPAC Name[1-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]cyclopropyl]methanol
SMILESCN(c1nc2c(-c3cnc4ccc(F)cc4c3)cnn2c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c1Br)C1(CO)CC1
InChIInChI=1S/C32H46BrFN6O3Si2/c1-38(32(20-41)10-11-32)30-28(33)31(39(21-42-12-14-44(2,3)4)22-43-13-15-45(5,6)7)40-29(37-30)26(19-36-40)24-16-23-17-25(34)8-9-27(23)35-18-24/h8-9,16-19,41H,10-15,20-22H2,1-7H3
InChIKeyQDOLKJZZXXROPH-UHFFFAOYSA-N
XLogP7.24
TPSA88.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.83
LogP ≤ 57.24
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 [1-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]cyclopropyl]methanol?
The IUPAC name of [1-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]cyclopropyl]methanol (CID 67494534) is [1-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]cyclopropyl]methanol.
What is the SMILES notation for [1-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]cyclopropyl]methanol?
The canonical SMILES for [1-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]cyclopropyl]methanol is CN(c1nc2c(-c3cnc4ccc(F)cc4c3)cnn2c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c1Br)C1(CO)CC1.
What is the InChIKey of [1-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]cyclopropyl]methanol?
The InChIKey is QDOLKJZZXXROPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46BrFN6O3Si2/c1-38(32(20-41)10-11-32)30-28(33)31(39(21-42-12-14-44(2,3)4)22-43-13-15-45(5,6)7)40-29(37-30)26(19-36-40)24-16-23-17-25(34)8-9-27(23)35-18-24/h8-9,16-19,41H,10-15,20-22H2,1-7H3.
What are the key properties of [1-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]cyclopropyl]methanol?
[1-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]cyclopropyl]methanol has a molecular weight of 717.83 g/mol, XLogP of 7.24, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]cyclopropyl]methanol is sourced from PubChem (CID 67494534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).