5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-2-(2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C24H27N7O — CID 156863860

IUPAC5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-2-(2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)n(CCN4CCCC4)nc23)cc(C)n1
InChIInChI=1S/C24H27N7O/c1-16-14-19(15-17(2)26-16)20-21(18-8-4-3-5-9-18)27-23(25)31-22(20)28-30(24(31)32)13-12-29-10-6-7-11-29/h3-5,8-9,14-15H,6-7,10-13H2,1-2H3,(H2,25,27)
InChIKeyCCDAGOKSSJQJJJ-UHFFFAOYSA-N
MW429.53 g/mol
LogP2.91
Rot. Bonds5

About 5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-2-(2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-2-(2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 156863860) has the molecular formula C24H27N7O and a molecular weight of 429.53 g/mol. Its IUPAC name is 5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-2-(2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-2-(2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID156863860
Molecular FormulaC24H27N7O
Molecular Weight429.53 g/mol
Exact Mass429.23
IUPAC Name5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-2-(2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)n(CCN4CCCC4)nc23)cc(C)n1
InChIInChI=1S/C24H27N7O/c1-16-14-19(15-17(2)26-16)20-21(18-8-4-3-5-9-18)27-23(25)31-22(20)28-30(24(31)32)13-12-29-10-6-7-11-29/h3-5,8-9,14-15H,6-7,10-13H2,1-2H3,(H2,25,27)
InChIKeyCCDAGOKSSJQJJJ-UHFFFAOYSA-N
XLogP2.91
TPSA94.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-2-(2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-2-(2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 156863860) is 5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-2-(2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-2-(2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-2-(2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)n(CCN4CCCC4)nc23)cc(C)n1.
What is the InChIKey of 5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-2-(2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is CCDAGOKSSJQJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O/c1-16-14-19(15-17(2)26-16)20-21(18-8-4-3-5-9-18)27-23(25)31-22(20)28-30(24(31)32)13-12-29-10-6-7-11-29/h3-5,8-9,14-15H,6-7,10-13H2,1-2H3,(H2,25,27).
What are the key properties of 5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-2-(2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-2-(2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 429.53 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-2-(2-pyrrolidin-1-ylethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 156863860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).