4-amino-5-(4-chlorophenyl)-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

C22H18ClF3N8O — CID 121348157

IUPAC4-amino-5-(4-chlorophenyl)-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)cc2)C(=O)Nc2nc(-c3cn4ncnc4c(CCCC(F)(F)F)n3)nc(N)c21
InChIInChI=1S/C22H18ClF3N8O/c1-21(11-4-6-12(23)7-5-11)15-16(27)31-17(32-18(15)33-20(21)35)14-9-34-19(28-10-29-34)13(30-14)3-2-8-22(24,25)26/h4-7,9-10H,2-3,8H2,1H3,(H3,27,31,32,33,35)
InChIKeyCRBYPVKGLITJSM-UHFFFAOYSA-N
MW502.89 g/mol
LogP3.96
Rot. Bonds5

About 4-amino-5-(4-chlorophenyl)-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-chlorophenyl)-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 121348157) has the molecular formula C22H18ClF3N8O and a molecular weight of 502.89 g/mol. Its IUPAC name is 4-amino-5-(4-chlorophenyl)-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-chlorophenyl)-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 CID121348157
Molecular FormulaC22H18ClF3N8O
Molecular Weight502.89 g/mol
Exact Mass502.12
IUPAC Name4-amino-5-(4-chlorophenyl)-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)cc2)C(=O)Nc2nc(-c3cn4ncnc4c(CCCC(F)(F)F)n3)nc(N)c21
InChIInChI=1S/C22H18ClF3N8O/c1-21(11-4-6-12(23)7-5-11)15-16(27)31-17(32-18(15)33-20(21)35)14-9-34-19(28-10-29-34)13(30-14)3-2-8-22(24,25)26/h4-7,9-10H,2-3,8H2,1H3,(H3,27,31,32,33,35)
InChIKeyCRBYPVKGLITJSM-UHFFFAOYSA-N
XLogP3.96
TPSA123.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.89
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(4-chlorophenyl)-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-chlorophenyl)-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 121348157) is 4-amino-5-(4-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-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)cc2)C(=O)Nc2nc(-c3cn4ncnc4c(CCCC(F)(F)F)n3)nc(N)c21.
What is the InChIKey of 4-amino-5-(4-chlorophenyl)-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 CRBYPVKGLITJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N8O/c1-21(11-4-6-12(23)7-5-11)15-16(27)31-17(32-18(15)33-20(21)35)14-9-34-19(28-10-29-34)13(30-14)3-2-8-22(24,25)26/h4-7,9-10H,2-3,8H2,1H3,(H3,27,31,32,33,35).
What are the key properties of 4-amino-5-(4-chlorophenyl)-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-chlorophenyl)-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 502.89 g/mol, XLogP of 3.96, 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-chlorophenyl)-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 121348157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).