tert-butyl N-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]carbamate

C40H59BrN6O4Si2 — CID 70215304

IUPACtert-butyl N-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)CC1
InChIInChI=1S/C40H59BrN6O4Si2/c1-40(2,3)51-39(48)44-32-18-15-30(16-19-32)36-35(41)38(46(27-49-21-23-52(4,5)6)28-50-22-24-53(7,8)9)47-37(45-36)33(26-43-47)31-17-20-34(42-25-31)29-13-11-10-12-14-29/h10-14,17,20,25-26,30,32H,15-16,18-19,21-24,27-28H2,1-9H3,(H,44,48)
InChIKeyXLNKIPYOEYVTFP-UHFFFAOYSA-N
MW824.03 g/mol
LogP10.20
Rot. Bonds15

About tert-butyl N-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]carbamate

tert-butyl N-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]carbamate (PubChem CID 70215304) has the molecular formula C40H59BrN6O4Si2 and a molecular weight of 824.03 g/mol. Its IUPAC name is tert-butyl N-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]carbamate
PubChem CID70215304
Molecular FormulaC40H59BrN6O4Si2
Molecular Weight824.03 g/mol
Exact Mass822.33
IUPAC Nametert-butyl N-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)CC1
InChIInChI=1S/C40H59BrN6O4Si2/c1-40(2,3)51-39(48)44-32-18-15-30(16-19-32)36-35(41)38(46(27-49-21-23-52(4,5)6)28-50-22-24-53(7,8)9)47-37(45-36)33(26-43-47)31-17-20-34(42-25-31)29-13-11-10-12-14-29/h10-14,17,20,25-26,30,32H,15-16,18-19,21-24,27-28H2,1-9H3,(H,44,48)
InChIKeyXLNKIPYOEYVTFP-UHFFFAOYSA-N
XLogP10.20
TPSA103.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.03
LogP ≤ 510.20
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'}

Analyze tert-butyl N-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]carbamate (CID 70215304) is tert-butyl N-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)CC1.
What is the InChIKey of tert-butyl N-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]carbamate?
The InChIKey is XLNKIPYOEYVTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H59BrN6O4Si2/c1-40(2,3)51-39(48)44-32-18-15-30(16-19-32)36-35(41)38(46(27-49-21-23-52(4,5)6)28-50-22-24-53(7,8)9)47-37(45-36)33(26-43-47)31-17-20-34(42-25-31)29-13-11-10-12-14-29/h10-14,17,20,25-26,30,32H,15-16,18-19,21-24,27-28H2,1-9H3,(H,44,48).
What are the key properties of tert-butyl N-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]carbamate?
tert-butyl N-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]carbamate has a molecular weight of 824.03 g/mol, XLogP of 10.20, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]carbamate is sourced from PubChem (CID 70215304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).