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

C23H24FN7O — CID 156863950

IUPAC5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)n(C[C@@H]4C[C@@H](F)CN4)nc23)cc(C)n1
InChIInChI=1S/C23H24FN7O/c1-13-8-16(9-14(2)27-13)19-20(15-6-4-3-5-7-15)28-22(25)31-21(19)29-30(23(31)32)12-18-10-17(24)11-26-18/h3-9,17-18,26H,10-12H2,1-2H3,(H2,25,28)/t17-,18+/m1/s1
InChIKeyREBIJIQWVDKAAH-MSOLQXFVSA-N
MW433.49 g/mol
LogP2.52
Rot. Bonds4

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

5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 156863950) has the molecular formula C23H24FN7O and a molecular weight of 433.49 g/mol. Its IUPAC name is 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2S,4R)-4-fluoropyrrolidin-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-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID156863950
Molecular FormulaC23H24FN7O
Molecular Weight433.49 g/mol
Exact Mass433.20
IUPAC Name5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)n(C[C@@H]4C[C@@H](F)CN4)nc23)cc(C)n1
InChIInChI=1S/C23H24FN7O/c1-13-8-16(9-14(2)27-13)19-20(15-6-4-3-5-7-15)28-22(25)31-21(19)29-30(23(31)32)12-18-10-17(24)11-26-18/h3-9,17-18,26H,10-12H2,1-2H3,(H2,25,28)/t17-,18+/m1/s1
InChIKeyREBIJIQWVDKAAH-MSOLQXFVSA-N
XLogP2.52
TPSA103.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2S,4R)-4-fluoropyrrolidin-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-[[(2S,4R)-4-fluoropyrrolidin-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-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 156863950) is 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2S,4R)-4-fluoropyrrolidin-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-[[(2S,4R)-4-fluoropyrrolidin-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-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)n(C[C@@H]4C[C@@H](F)CN4)nc23)cc(C)n1.
What is the InChIKey of 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is REBIJIQWVDKAAH-MSOLQXFVSA-N. The full InChI is InChI=1S/C23H24FN7O/c1-13-8-16(9-14(2)27-13)19-20(15-6-4-3-5-7-15)28-22(25)31-21(19)29-30(23(31)32)12-18-10-17(24)11-26-18/h3-9,17-18,26H,10-12H2,1-2H3,(H2,25,28)/t17-,18+/m1/s1.
What are the key properties of 5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 433.49 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 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)-2-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 156863950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).