[2-[(5-methyl-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone

C21H22N6O — CID 90412201

IUPAC[2-[(5-methyl-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(NC2CC3CCC2N3C(=O)c2ccccc2-n2nccn2)nc1
InChIInChI=1S/C21H22N6O/c1-14-6-9-20(22-13-14)25-17-12-15-7-8-19(17)26(15)21(28)16-4-2-3-5-18(16)27-23-10-11-24-27/h2-6,9-11,13,15,17,19H,7-8,12H2,1H3,(H,22,25)
InChIKeyMQQOEAZYKORRJD-UHFFFAOYSA-N
MW374.45 g/mol
LogP2.83
Rot. Bonds4

About [2-[(5-methyl-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone

[2-[(5-methyl-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 90412201) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is [2-[(5-methyl-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[2-[(5-methyl-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID90412201
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Name[2-[(5-methyl-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(NC2CC3CCC2N3C(=O)c2ccccc2-n2nccn2)nc1
InChIInChI=1S/C21H22N6O/c1-14-6-9-20(22-13-14)25-17-12-15-7-8-19(17)26(15)21(28)16-4-2-3-5-18(16)27-23-10-11-24-27/h2-6,9-11,13,15,17,19H,7-8,12H2,1H3,(H,22,25)
InChIKeyMQQOEAZYKORRJD-UHFFFAOYSA-N
XLogP2.83
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(5-methyl-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [2-[(5-methyl-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 90412201) is [2-[(5-methyl-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [2-[(5-methyl-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [2-[(5-methyl-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone is Cc1ccc(NC2CC3CCC2N3C(=O)c2ccccc2-n2nccn2)nc1.
What is the InChIKey of [2-[(5-methyl-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is MQQOEAZYKORRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O/c1-14-6-9-20(22-13-14)25-17-12-15-7-8-19(17)26(15)21(28)16-4-2-3-5-18(16)27-23-10-11-24-27/h2-6,9-11,13,15,17,19H,7-8,12H2,1H3,(H,22,25).
What are the key properties of [2-[(5-methyl-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone?
[2-[(5-methyl-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 374.45 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-methyl-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 90412201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).