4-amino-5-(4-chloro-3-fluorophenyl)-5-methyl-2-[8-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one

C21H15ClF4N8O — CID 121348244

IUPAC4-amino-5-(4-chloro-3-fluorophenyl)-5-methyl-2-[8-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(c2ccc(Cl)c(F)c2)C(=O)Nc2nc(-c3cn4ncnc4c(CCC(F)(F)F)n3)nc(N)c21
InChIInChI=1S/C21H15ClF4N8O/c1-20(9-2-3-10(22)11(23)6-9)14-15(27)31-16(32-17(14)33-19(20)35)13-7-34-18(28-8-29-34)12(30-13)4-5-21(24,25)26/h2-3,6-8H,4-5H2,1H3,(H3,27,31,32,33,35)
InChIKeyILAXOCFPUSBEAT-UHFFFAOYSA-N
MW506.85 g/mol
LogP3.71
Rot. Bonds4

About 4-amino-5-(4-chloro-3-fluorophenyl)-5-methyl-2-[8-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one

4-amino-5-(4-chloro-3-fluorophenyl)-5-methyl-2-[8-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 121348244) has the molecular formula C21H15ClF4N8O and a molecular weight of 506.85 g/mol. Its IUPAC name is 4-amino-5-(4-chloro-3-fluorophenyl)-5-methyl-2-[8-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-5-(4-chloro-3-fluorophenyl)-5-methyl-2-[8-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID121348244
Molecular FormulaC21H15ClF4N8O
Molecular Weight506.85 g/mol
Exact Mass506.10
IUPAC Name4-amino-5-(4-chloro-3-fluorophenyl)-5-methyl-2-[8-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(c2ccc(Cl)c(F)c2)C(=O)Nc2nc(-c3cn4ncnc4c(CCC(F)(F)F)n3)nc(N)c21
InChIInChI=1S/C21H15ClF4N8O/c1-20(9-2-3-10(22)11(23)6-9)14-15(27)31-16(32-17(14)33-19(20)35)13-7-34-18(28-8-29-34)12(30-13)4-5-21(24,25)26/h2-3,6-8H,4-5H2,1H3,(H3,27,31,32,33,35)
InChIKeyILAXOCFPUSBEAT-UHFFFAOYSA-N
XLogP3.71
TPSA123.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.85
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-amino-5-(4-chloro-3-fluorophenyl)-5-methyl-2-[8-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one with MolForge

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

Launch Full Analysis

Related Compounds

2-(4-chloro-2,6-difluorophenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone
CID 51003514
2-(4-chlorophenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone
CID 53319647
US9550796, Example 111
CID 118095161
3-(4-Chloro-phenyl)-1,8-dimethyl-5-[4-(2-methyl-imidazo[4,5-c]pyridin-1-yl)-phenyl]-6,8-dihydro-1H-pyrazolo[3,4-b][1,4]diazepin-7-one
CID 10458486
6-[4-[3-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]triazol-1-yl]-N-hydroxyhexanamide
CID 72164776
6-[5-[3-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]triazol-1-yl]-N-hydroxyhexanamide
CID 72164895
7-[5-[3-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]triazol-1-yl]-N-hydroxyheptanamide
CID 72164896
N-[6-(4-chlorophenyl)-1-methylpyrazolo[3,4-b]pyrazin-3-yl]-2,2,2-trifluoroacetamide
CID 294775
N-[4-[2-(3-chlorophenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]benzamide
CID 59759608
N-[4-[2-(4-chlorophenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]benzamide
CID 59759685
3-[(2S)-1-[(3R,4S)-1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanamide
CID 134325003
3-chloro-N-[4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]benzamide
CID 145506081

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(4-chloro-3-fluorophenyl)-5-methyl-2-[8-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-5-(4-chloro-3-fluorophenyl)-5-methyl-2-[8-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 121348244) is 4-amino-5-(4-chloro-3-fluorophenyl)-5-methyl-2-[8-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-5-(4-chloro-3-fluorophenyl)-5-methyl-2-[8-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-5-(4-chloro-3-fluorophenyl)-5-methyl-2-[8-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC1(c2ccc(Cl)c(F)c2)C(=O)Nc2nc(-c3cn4ncnc4c(CCC(F)(F)F)n3)nc(N)c21.
What is the InChIKey of 4-amino-5-(4-chloro-3-fluorophenyl)-5-methyl-2-[8-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is ILAXOCFPUSBEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF4N8O/c1-20(9-2-3-10(22)11(23)6-9)14-15(27)31-16(32-17(14)33-19(20)35)13-7-34-18(28-8-29-34)12(30-13)4-5-21(24,25)26/h2-3,6-8H,4-5H2,1H3,(H3,27,31,32,33,35).
What are the key properties of 4-amino-5-(4-chloro-3-fluorophenyl)-5-methyl-2-[8-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-5-(4-chloro-3-fluorophenyl)-5-methyl-2-[8-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 506.85 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(4-chloro-3-fluorophenyl)-5-methyl-2-[8-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 121348244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).