7-[2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]purin-8-yl]-3-oxa-5-azabicyclo[7.3.1]tridecane

C35H41N7O — CID 170564074

IUPAC7-[2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]purin-8-yl]-3-oxa-5-azabicyclo[7.3.1]tridecane
SMILESCC(C)c1ccccc1-c1ncc2nc(C3CNCOCC4CCCC(C4)C3)n(Cc3ccc(-n4cccn4)cc3)c2n1
InChIInChI=1S/C35H41N7O/c1-24(2)30-9-3-4-10-31(30)33-37-20-32-35(40-33)41(21-25-11-13-29(14-12-25)42-16-6-15-38-42)34(39-32)28-18-26-7-5-8-27(17-26)22-43-23-36-19-28/h3-4,6,9-16,20,24,26-28,36H,5,7-8,17-19,21-23H2,1-2H3
InChIKeyJWKZIPCVNMBUFD-UHFFFAOYSA-N
MW575.76 g/mol
LogP6.71
Rot. Bonds6

About 7-[2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]purin-8-yl]-3-oxa-5-azabicyclo[7.3.1]tridecane

7-[2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]purin-8-yl]-3-oxa-5-azabicyclo[7.3.1]tridecane (PubChem CID 170564074) has the molecular formula C35H41N7O and a molecular weight of 575.76 g/mol. Its IUPAC name is 7-[2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]purin-8-yl]-3-oxa-5-azabicyclo[7.3.1]tridecane.

Molecular Properties

Compound Name7-[2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]purin-8-yl]-3-oxa-5-azabicyclo[7.3.1]tridecane
PubChem CID170564074
Molecular FormulaC35H41N7O
Molecular Weight575.76 g/mol
Exact Mass575.34
IUPAC Name7-[2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]purin-8-yl]-3-oxa-5-azabicyclo[7.3.1]tridecane
SMILESCC(C)c1ccccc1-c1ncc2nc(C3CNCOCC4CCCC(C4)C3)n(Cc3ccc(-n4cccn4)cc3)c2n1
InChIInChI=1S/C35H41N7O/c1-24(2)30-9-3-4-10-31(30)33-37-20-32-35(40-33)41(21-25-11-13-29(14-12-25)42-16-6-15-38-42)34(39-32)28-18-26-7-5-8-27(17-26)22-43-23-36-19-28/h3-4,6,9-16,20,24,26-28,36H,5,7-8,17-19,21-23H2,1-2H3
InChIKeyJWKZIPCVNMBUFD-UHFFFAOYSA-N
XLogP6.71
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.76
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]purin-8-yl]-3-oxa-5-azabicyclo[7.3.1]tridecane?
The IUPAC name of 7-[2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]purin-8-yl]-3-oxa-5-azabicyclo[7.3.1]tridecane (CID 170564074) is 7-[2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]purin-8-yl]-3-oxa-5-azabicyclo[7.3.1]tridecane.
What is the SMILES notation for 7-[2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]purin-8-yl]-3-oxa-5-azabicyclo[7.3.1]tridecane?
The canonical SMILES for 7-[2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]purin-8-yl]-3-oxa-5-azabicyclo[7.3.1]tridecane is CC(C)c1ccccc1-c1ncc2nc(C3CNCOCC4CCCC(C4)C3)n(Cc3ccc(-n4cccn4)cc3)c2n1.
What is the InChIKey of 7-[2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]purin-8-yl]-3-oxa-5-azabicyclo[7.3.1]tridecane?
The InChIKey is JWKZIPCVNMBUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N7O/c1-24(2)30-9-3-4-10-31(30)33-37-20-32-35(40-33)41(21-25-11-13-29(14-12-25)42-16-6-15-38-42)34(39-32)28-18-26-7-5-8-27(17-26)22-43-23-36-19-28/h3-4,6,9-16,20,24,26-28,36H,5,7-8,17-19,21-23H2,1-2H3.
What are the key properties of 7-[2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]purin-8-yl]-3-oxa-5-azabicyclo[7.3.1]tridecane?
7-[2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]purin-8-yl]-3-oxa-5-azabicyclo[7.3.1]tridecane has a molecular weight of 575.76 g/mol, XLogP of 6.71, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]purin-8-yl]-3-oxa-5-azabicyclo[7.3.1]tridecane is sourced from PubChem (CID 170564074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).