4-amino-5-(5-chloro-2-pyridinyl)-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

C21H17ClF3N9O — CID 121348200

IUPAC4-amino-5-(5-chloro-2-pyridinyl)-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)cn2)C(=O)Nc2nc(-c3cn4ncnc4c(CCCC(F)(F)F)n3)nc(N)c21
InChIInChI=1S/C21H17ClF3N9O/c1-20(13-5-4-10(22)7-27-13)14-15(26)31-16(32-17(14)33-19(20)35)12-8-34-18(28-9-29-34)11(30-12)3-2-6-21(23,24)25/h4-5,7-9H,2-3,6H2,1H3,(H3,26,31,32,33,35)
InChIKeyXMYVQHFFWOGGMA-UHFFFAOYSA-N
MW503.88 g/mol
LogP3.36
Rot. Bonds5

About 4-amino-5-(5-chloro-2-pyridinyl)-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-(5-chloro-2-pyridinyl)-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 121348200) has the molecular formula C21H17ClF3N9O and a molecular weight of 503.88 g/mol. Its IUPAC name is 4-amino-5-(5-chloro-2-pyridinyl)-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-(5-chloro-2-pyridinyl)-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 CID121348200
Molecular FormulaC21H17ClF3N9O
Molecular Weight503.88 g/mol
Exact Mass503.12
IUPAC Name4-amino-5-(5-chloro-2-pyridinyl)-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)cn2)C(=O)Nc2nc(-c3cn4ncnc4c(CCCC(F)(F)F)n3)nc(N)c21
InChIInChI=1S/C21H17ClF3N9O/c1-20(13-5-4-10(22)7-27-13)14-15(26)31-16(32-17(14)33-19(20)35)12-8-34-18(28-9-29-34)11(30-12)3-2-6-21(23,24)25/h4-5,7-9H,2-3,6H2,1H3,(H3,26,31,32,33,35)
InChIKeyXMYVQHFFWOGGMA-UHFFFAOYSA-N
XLogP3.36
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.88
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-amino-5-(5-chloro-2-pyridinyl)-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

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Launch Full Analysis

Related Compounds

US20240018157, Example 16
CID 156539432
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
2-[4-[4-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-3,5-dimethylpyrazol-1-yl]piperidin-1-yl]-N,N-dimethylacetamide
CID 122177113
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-(2,6-dichlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1761196
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
N-[2-methyl-6-[2-[(1-methylpyrazol-3-yl)amino]-6-(2-methyl-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]acetamide
CID 62706815

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(5-chloro-2-pyridinyl)-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-(5-chloro-2-pyridinyl)-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 121348200) is 4-amino-5-(5-chloro-2-pyridinyl)-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-(5-chloro-2-pyridinyl)-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-(5-chloro-2-pyridinyl)-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)cn2)C(=O)Nc2nc(-c3cn4ncnc4c(CCCC(F)(F)F)n3)nc(N)c21.
What is the InChIKey of 4-amino-5-(5-chloro-2-pyridinyl)-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 XMYVQHFFWOGGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N9O/c1-20(13-5-4-10(22)7-27-13)14-15(26)31-16(32-17(14)33-19(20)35)12-8-34-18(28-9-29-34)11(30-12)3-2-6-21(23,24)25/h4-5,7-9H,2-3,6H2,1H3,(H3,26,31,32,33,35).
What are the key properties of 4-amino-5-(5-chloro-2-pyridinyl)-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-(5-chloro-2-pyridinyl)-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 503.88 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(5-chloro-2-pyridinyl)-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 121348200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).