[5-methyl-2-(triazol-2-yl)phenyl]-[6-(2-phenylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.1]octan-3-yl]methanone

C26H25N7O — CID 24963645

IUPAC[5-methyl-2-(triazol-2-yl)phenyl]-[6-(2-phenylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.1]octan-3-yl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CC3CC(C2)N(c2ccnc(-c4ccccc4)n2)C3)c1
InChIInChI=1S/C26H25N7O/c1-18-7-8-23(33-28-11-12-29-33)22(13-18)26(34)31-15-19-14-21(17-31)32(16-19)24-9-10-27-25(30-24)20-5-3-2-4-6-20/h2-13,19,21H,14-17H2,1H3
InChIKeyCYOKGAOCYRCBEL-UHFFFAOYSA-N
MW451.53 g/mol
LogP3.38
Rot. Bonds4

About [5-methyl-2-(triazol-2-yl)phenyl]-[6-(2-phenylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.1]octan-3-yl]methanone

[5-methyl-2-(triazol-2-yl)phenyl]-[6-(2-phenylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.1]octan-3-yl]methanone (PubChem CID 24963645) has the molecular formula C26H25N7O and a molecular weight of 451.53 g/mol. Its IUPAC name is [5-methyl-2-(triazol-2-yl)phenyl]-[6-(2-phenylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.1]octan-3-yl]methanone.

Molecular Properties

Compound Name[5-methyl-2-(triazol-2-yl)phenyl]-[6-(2-phenylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.1]octan-3-yl]methanone
PubChem CID24963645
Molecular FormulaC26H25N7O
Molecular Weight451.53 g/mol
Exact Mass451.21
IUPAC Name[5-methyl-2-(triazol-2-yl)phenyl]-[6-(2-phenylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.1]octan-3-yl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CC3CC(C2)N(c2ccnc(-c4ccccc4)n2)C3)c1
InChIInChI=1S/C26H25N7O/c1-18-7-8-23(33-28-11-12-29-33)22(13-18)26(34)31-15-19-14-21(17-31)32(16-19)24-9-10-27-25(30-24)20-5-3-2-4-6-20/h2-13,19,21H,14-17H2,1H3
InChIKeyCYOKGAOCYRCBEL-UHFFFAOYSA-N
XLogP3.38
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-methyl-2-(triazol-2-yl)phenyl]-[6-(2-phenylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.1]octan-3-yl]methanone?
The IUPAC name of [5-methyl-2-(triazol-2-yl)phenyl]-[6-(2-phenylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.1]octan-3-yl]methanone (CID 24963645) is [5-methyl-2-(triazol-2-yl)phenyl]-[6-(2-phenylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.1]octan-3-yl]methanone.
What is the SMILES notation for [5-methyl-2-(triazol-2-yl)phenyl]-[6-(2-phenylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.1]octan-3-yl]methanone?
The canonical SMILES for [5-methyl-2-(triazol-2-yl)phenyl]-[6-(2-phenylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.1]octan-3-yl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CC3CC(C2)N(c2ccnc(-c4ccccc4)n2)C3)c1.
What is the InChIKey of [5-methyl-2-(triazol-2-yl)phenyl]-[6-(2-phenylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.1]octan-3-yl]methanone?
The InChIKey is CYOKGAOCYRCBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O/c1-18-7-8-23(33-28-11-12-29-33)22(13-18)26(34)31-15-19-14-21(17-31)32(16-19)24-9-10-27-25(30-24)20-5-3-2-4-6-20/h2-13,19,21H,14-17H2,1H3.
What are the key properties of [5-methyl-2-(triazol-2-yl)phenyl]-[6-(2-phenylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.1]octan-3-yl]methanone?
[5-methyl-2-(triazol-2-yl)phenyl]-[6-(2-phenylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.1]octan-3-yl]methanone has a molecular weight of 451.53 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-(triazol-2-yl)phenyl]-[6-(2-phenylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.1]octan-3-yl]methanone is sourced from PubChem (CID 24963645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).