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

C26H31N7O2 — CID 156863861

IUPAC5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCOCCN1CCC[C@@H]1Cn1nc2c(-c3cc(C)nc(C)c3)c(-c3ccccc3)nc(N)n2c1=O
InChIInChI=1S/C26H31N7O2/c1-17-14-20(15-18(2)28-17)22-23(19-8-5-4-6-9-19)29-25(27)33-24(22)30-32(26(33)34)16-21-10-7-11-31(21)12-13-35-3/h4-6,8-9,14-15,21H,7,10-13,16H2,1-3H3,(H2,27,29)/t21-/m1/s1
InChIKeyZFKHEAUSRFDPIK-OAQYLSRUSA-N
MW473.58 g/mol
LogP2.93
Rot. Bonds7

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

5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 156863861) has the molecular formula C26H31N7O2 and a molecular weight of 473.58 g/mol. Its IUPAC name is 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID156863861
Molecular FormulaC26H31N7O2
Molecular Weight473.58 g/mol
Exact Mass473.25
IUPAC Name5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCOCCN1CCC[C@@H]1Cn1nc2c(-c3cc(C)nc(C)c3)c(-c3ccccc3)nc(N)n2c1=O
InChIInChI=1S/C26H31N7O2/c1-17-14-20(15-18(2)28-17)22-23(19-8-5-4-6-9-19)29-25(27)33-24(22)30-32(26(33)34)16-21-10-7-11-31(21)12-13-35-3/h4-6,8-9,14-15,21H,7,10-13,16H2,1-3H3,(H2,27,29)/t21-/m1/s1
InChIKeyZFKHEAUSRFDPIK-OAQYLSRUSA-N
XLogP2.93
TPSA103.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 156863861) is 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is COCCN1CCC[C@@H]1Cn1nc2c(-c3cc(C)nc(C)c3)c(-c3ccccc3)nc(N)n2c1=O.
What is the InChIKey of 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is ZFKHEAUSRFDPIK-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H31N7O2/c1-17-14-20(15-18(2)28-17)22-23(19-8-5-4-6-9-19)29-25(27)33-24(22)30-32(26(33)34)16-21-10-7-11-31(21)12-13-35-3/h4-6,8-9,14-15,21H,7,10-13,16H2,1-3H3,(H2,27,29)/t21-/m1/s1.
What are the key properties of 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 473.58 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 156863861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).