[2-[(4,6-dimethylpyrimidin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone

C21H23N7O — CID 90412279

IUPAC[2-[(4,6-dimethylpyrimidin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCc1cc(C)nc(NC2CC3CCC2N3C(=O)c2ccccc2-n2nccn2)n1
InChIInChI=1S/C21H23N7O/c1-13-11-14(2)25-21(24-13)26-17-12-15-7-8-19(17)27(15)20(29)16-5-3-4-6-18(16)28-22-9-10-23-28/h3-6,9-11,15,17,19H,7-8,12H2,1-2H3,(H,24,25,26)
InChIKeyBCKTWYXNOANCFL-UHFFFAOYSA-N
MW389.46 g/mol
LogP2.53
Rot. Bonds4

About [2-[(4,6-dimethylpyrimidin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone

[2-[(4,6-dimethylpyrimidin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 90412279) has the molecular formula C21H23N7O and a molecular weight of 389.46 g/mol. Its IUPAC name is [2-[(4,6-dimethylpyrimidin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[2-[(4,6-dimethylpyrimidin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID90412279
Molecular FormulaC21H23N7O
Molecular Weight389.46 g/mol
Exact Mass389.20
IUPAC Name[2-[(4,6-dimethylpyrimidin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCc1cc(C)nc(NC2CC3CCC2N3C(=O)c2ccccc2-n2nccn2)n1
InChIInChI=1S/C21H23N7O/c1-13-11-14(2)25-21(24-13)26-17-12-15-7-8-19(17)27(15)20(29)16-5-3-4-6-18(16)28-22-9-10-23-28/h3-6,9-11,15,17,19H,7-8,12H2,1-2H3,(H,24,25,26)
InChIKeyBCKTWYXNOANCFL-UHFFFAOYSA-N
XLogP2.53
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(4,6-dimethylpyrimidin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [2-[(4,6-dimethylpyrimidin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 90412279) is [2-[(4,6-dimethylpyrimidin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [2-[(4,6-dimethylpyrimidin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [2-[(4,6-dimethylpyrimidin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone is Cc1cc(C)nc(NC2CC3CCC2N3C(=O)c2ccccc2-n2nccn2)n1.
What is the InChIKey of [2-[(4,6-dimethylpyrimidin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is BCKTWYXNOANCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O/c1-13-11-14(2)25-21(24-13)26-17-12-15-7-8-19(17)27(15)20(29)16-5-3-4-6-18(16)28-22-9-10-23-28/h3-6,9-11,15,17,19H,7-8,12H2,1-2H3,(H,24,25,26).
What are the key properties of [2-[(4,6-dimethylpyrimidin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone?
[2-[(4,6-dimethylpyrimidin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 389.46 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4,6-dimethylpyrimidin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 90412279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).