4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-hydroxyethyl)cyclohexan-1-ol

C37H55N5O4Si2 — CID 66583946

IUPAC4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-hydroxyethyl)cyclohexan-1-ol
SMILESC[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(C2CCC(O)(CCO)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12
InChIInChI=1S/C37H55N5O4Si2/c1-47(2,3)22-20-45-27-41(28-46-21-23-48(4,5)6)35-24-34(30-14-16-37(44,17-15-30)18-19-43)40-36-32(26-39-42(35)36)31-12-13-33(38-25-31)29-10-8-7-9-11-29/h7-13,24-26,30,43-44H,14-23,27-28H2,1-6H3
InChIKeyWKCJMISXQBXNFH-UHFFFAOYSA-N
MW690.05 g/mol
LogP7.66
Rot. Bonds16

About 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-hydroxyethyl)cyclohexan-1-ol

4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-hydroxyethyl)cyclohexan-1-ol (PubChem CID 66583946) has the molecular formula C37H55N5O4Si2 and a molecular weight of 690.05 g/mol. Its IUPAC name is 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-hydroxyethyl)cyclohexan-1-ol.

Molecular Properties

Compound Name4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-hydroxyethyl)cyclohexan-1-ol
PubChem CID66583946
Molecular FormulaC37H55N5O4Si2
Molecular Weight690.05 g/mol
Exact Mass689.38
IUPAC Name4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-hydroxyethyl)cyclohexan-1-ol
SMILESC[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(C2CCC(O)(CCO)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12
InChIInChI=1S/C37H55N5O4Si2/c1-47(2,3)22-20-45-27-41(28-46-21-23-48(4,5)6)35-24-34(30-14-16-37(44,17-15-30)18-19-43)40-36-32(26-39-42(35)36)31-12-13-33(38-25-31)29-10-8-7-9-11-29/h7-13,24-26,30,43-44H,14-23,27-28H2,1-6H3
InChIKeyWKCJMISXQBXNFH-UHFFFAOYSA-N
XLogP7.66
TPSA105.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.05
LogP ≤ 57.66
H-Bond Donors ≤ 52
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 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-hydroxyethyl)cyclohexan-1-ol?
The IUPAC name of 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-hydroxyethyl)cyclohexan-1-ol (CID 66583946) is 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-hydroxyethyl)cyclohexan-1-ol.
What is the SMILES notation for 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-hydroxyethyl)cyclohexan-1-ol?
The canonical SMILES for 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-hydroxyethyl)cyclohexan-1-ol is C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(C2CCC(O)(CCO)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12.
What is the InChIKey of 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-hydroxyethyl)cyclohexan-1-ol?
The InChIKey is WKCJMISXQBXNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H55N5O4Si2/c1-47(2,3)22-20-45-27-41(28-46-21-23-48(4,5)6)35-24-34(30-14-16-37(44,17-15-30)18-19-43)40-36-32(26-39-42(35)36)31-12-13-33(38-25-31)29-10-8-7-9-11-29/h7-13,24-26,30,43-44H,14-23,27-28H2,1-6H3.
What are the key properties of 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-hydroxyethyl)cyclohexan-1-ol?
4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-hydroxyethyl)cyclohexan-1-ol has a molecular weight of 690.05 g/mol, XLogP of 7.66, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-hydroxyethyl)cyclohexan-1-ol is sourced from PubChem (CID 66583946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).