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

C22H17ClF4N8O — CID 121348241

IUPAC4-amino-5-(4-chloro-3-fluorophenyl)-5-methyl-2-[8-(4,4,4-trifluorobutyl)-[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(CCCC(F)(F)F)n3)nc(N)c21
InChIInChI=1S/C22H17ClF4N8O/c1-21(10-4-5-11(23)12(24)7-10)15-16(28)32-17(33-18(15)34-20(21)36)14-8-35-19(29-9-30-35)13(31-14)3-2-6-22(25,26)27/h4-5,7-9H,2-3,6H2,1H3,(H3,28,32,33,34,36)
InChIKeyFQFPGEPRBPWOPZ-UHFFFAOYSA-N
MW520.88 g/mol
LogP4.10
Rot. Bonds5

About 4-amino-5-(4-chloro-3-fluorophenyl)-5-methyl-2-[8-(4,4,4-trifluorobutyl)-[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-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 121348241) has the molecular formula C22H17ClF4N8O and a molecular weight of 520.88 g/mol. Its IUPAC name is 4-amino-5-(4-chloro-3-fluorophenyl)-5-methyl-2-[8-(4,4,4-trifluorobutyl)-[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-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID121348241
Molecular FormulaC22H17ClF4N8O
Molecular Weight520.88 g/mol
Exact Mass520.11
IUPAC Name4-amino-5-(4-chloro-3-fluorophenyl)-5-methyl-2-[8-(4,4,4-trifluorobutyl)-[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(CCCC(F)(F)F)n3)nc(N)c21
InChIInChI=1S/C22H17ClF4N8O/c1-21(10-4-5-11(23)12(24)7-10)15-16(28)32-17(33-18(15)34-20(21)36)14-8-35-19(29-9-30-35)13(31-14)3-2-6-22(25,26)27/h4-5,7-9H,2-3,6H2,1H3,(H3,28,32,33,34,36)
InChIKeyFQFPGEPRBPWOPZ-UHFFFAOYSA-N
XLogP4.10
TPSA123.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.88
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-amino-5-(4-chloro-3-fluorophenyl)-5-methyl-2-[8-(4,4,4-trifluorobutyl)-[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
1,1,5'-Trimethyl-2'-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]spiro[cyclohexane-4,7'-pyrrolo[3,2-d]pyrimidine]-6'-one
CID 167362923
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-[1-(2-chlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1762943
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

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(4-chloro-3-fluorophenyl)-5-methyl-2-[8-(4,4,4-trifluorobutyl)-[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-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 121348241) is 4-amino-5-(4-chloro-3-fluorophenyl)-5-methyl-2-[8-(4,4,4-trifluorobutyl)-[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-(4,4,4-trifluorobutyl)-[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-(4,4,4-trifluorobutyl)-[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(CCCC(F)(F)F)n3)nc(N)c21.
What is the InChIKey of 4-amino-5-(4-chloro-3-fluorophenyl)-5-methyl-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is FQFPGEPRBPWOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF4N8O/c1-21(10-4-5-11(23)12(24)7-10)15-16(28)32-17(33-18(15)34-20(21)36)14-8-35-19(29-9-30-35)13(31-14)3-2-6-22(25,26)27/h4-5,7-9H,2-3,6H2,1H3,(H3,28,32,33,34,36).
What are the key properties of 4-amino-5-(4-chloro-3-fluorophenyl)-5-methyl-2-[8-(4,4,4-trifluorobutyl)-[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-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 520.88 g/mol, XLogP of 4.10, 5 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-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 121348241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).