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

C36H53N5O4Si2 — CID 66583993

IUPAC4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(hydroxymethyl)cyclohexan-1-ol
SMILESC[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(C2CCC(O)(CO)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12
InChIInChI=1S/C36H53N5O4Si2/c1-46(2,3)20-18-44-26-40(27-45-19-21-47(4,5)6)34-22-33(29-14-16-36(43,25-42)17-15-29)39-35-31(24-38-41(34)35)30-12-13-32(37-23-30)28-10-8-7-9-11-28/h7-13,22-24,29,42-43H,14-21,25-27H2,1-6H3
InChIKeyDRMQWGKJMLKMPQ-UHFFFAOYSA-N
MW676.02 g/mol
LogP7.27
Rot. Bonds15

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

4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(hydroxymethyl)cyclohexan-1-ol (PubChem CID 66583993) has the molecular formula C36H53N5O4Si2 and a molecular weight of 676.02 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-(hydroxymethyl)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-(hydroxymethyl)cyclohexan-1-ol
PubChem CID66583993
Molecular FormulaC36H53N5O4Si2
Molecular Weight676.02 g/mol
Exact Mass675.36
IUPAC Name4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(hydroxymethyl)cyclohexan-1-ol
SMILESC[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(C2CCC(O)(CO)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12
InChIInChI=1S/C36H53N5O4Si2/c1-46(2,3)20-18-44-26-40(27-45-19-21-47(4,5)6)34-22-33(29-14-16-36(43,25-42)17-15-29)39-35-31(24-38-41(34)35)30-12-13-32(37-23-30)28-10-8-7-9-11-28/h7-13,22-24,29,42-43H,14-21,25-27H2,1-6H3
InChIKeyDRMQWGKJMLKMPQ-UHFFFAOYSA-N
XLogP7.27
TPSA105.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.02
LogP ≤ 57.27
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'}

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

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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-(hydroxymethyl)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-(hydroxymethyl)cyclohexan-1-ol (CID 66583993) is 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(hydroxymethyl)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-(hydroxymethyl)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-(hydroxymethyl)cyclohexan-1-ol is C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(C2CCC(O)(CO)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-(hydroxymethyl)cyclohexan-1-ol?
The InChIKey is DRMQWGKJMLKMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53N5O4Si2/c1-46(2,3)20-18-44-26-40(27-45-19-21-47(4,5)6)34-22-33(29-14-16-36(43,25-42)17-15-29)39-35-31(24-38-41(34)35)30-12-13-32(37-23-30)28-10-8-7-9-11-28/h7-13,22-24,29,42-43H,14-21,25-27H2,1-6H3.
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-(hydroxymethyl)cyclohexan-1-ol?
4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(hydroxymethyl)cyclohexan-1-ol has a molecular weight of 676.02 g/mol, XLogP of 7.27, 15 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-(hydroxymethyl)cyclohexan-1-ol is sourced from PubChem (CID 66583993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).