4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid

C36H50BrN5O4Si2 — CID 67505651

IUPAC4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
SMILESC[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1c(Br)c(C2CCC(C(=O)O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12
InChIInChI=1S/C36H50BrN5O4Si2/c1-47(2,3)20-18-45-24-41(25-46-19-21-48(4,5)6)35-32(37)33(27-12-14-28(15-13-27)36(43)44)40-34-30(23-39-42(34)35)29-16-17-31(38-22-29)26-10-8-7-9-11-26/h7-11,16-17,22-23,27-28H,12-15,18-21,24-25H2,1-6H3,(H,43,44)
InChIKeyYYGQTLOGUDMMMB-UHFFFAOYSA-N
MW752.90 g/mol
LogP9.01
Rot. Bonds15

About 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid

4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid (PubChem CID 67505651) has the molecular formula C36H50BrN5O4Si2 and a molecular weight of 752.90 g/mol. Its IUPAC name is 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
PubChem CID67505651
Molecular FormulaC36H50BrN5O4Si2
Molecular Weight752.90 g/mol
Exact Mass751.26
IUPAC Name4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
SMILESC[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1c(Br)c(C2CCC(C(=O)O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12
InChIInChI=1S/C36H50BrN5O4Si2/c1-47(2,3)20-18-45-24-41(25-46-19-21-48(4,5)6)35-32(37)33(27-12-14-28(15-13-27)36(43)44)40-34-30(23-39-42(34)35)29-16-17-31(38-22-29)26-10-8-7-9-11-26/h7-11,16-17,22-23,27-28H,12-15,18-21,24-25H2,1-6H3,(H,43,44)
InChIKeyYYGQTLOGUDMMMB-UHFFFAOYSA-N
XLogP9.01
TPSA102.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.90
LogP ≤ 59.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid (CID 67505651) is 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid is C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1c(Br)c(C2CCC(C(=O)O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12.
What is the InChIKey of 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?
The InChIKey is YYGQTLOGUDMMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50BrN5O4Si2/c1-47(2,3)20-18-45-24-41(25-46-19-21-48(4,5)6)35-32(37)33(27-12-14-28(15-13-27)36(43)44)40-34-30(23-39-42(34)35)29-16-17-31(38-22-29)26-10-8-7-9-11-26/h7-11,16-17,22-23,27-28H,12-15,18-21,24-25H2,1-6H3,(H,43,44).
What are the key properties of 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid?
4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid has a molecular weight of 752.90 g/mol, XLogP of 9.01, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 67505651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).