4-amino-5-[5-(difluoromethyl)-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

C22H18F5N9O — CID 121348146

IUPAC4-amino-5-[5-(difluoromethyl)-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(C(F)F)cn2)C(=O)Nc2nc(-c3cn4ncnc4c(CCCC(F)(F)F)n3)nc(N)c21
InChIInChI=1S/C22H18F5N9O/c1-21(13-5-4-10(7-29-13)15(23)24)14-16(28)33-17(34-18(14)35-20(21)37)12-8-36-19(30-9-31-36)11(32-12)3-2-6-22(25,26)27/h4-5,7-9,15H,2-3,6H2,1H3,(H3,28,33,34,35,37)
InChIKeyZPHZAYGQQFNLLE-UHFFFAOYSA-N
MW519.44 g/mol
LogP3.64
Rot. Bonds6

About 4-amino-5-[5-(difluoromethyl)-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-(difluoromethyl)-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 121348146) has the molecular formula C22H18F5N9O and a molecular weight of 519.44 g/mol. Its IUPAC name is 4-amino-5-[5-(difluoromethyl)-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-(difluoromethyl)-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 CID121348146
Molecular FormulaC22H18F5N9O
Molecular Weight519.44 g/mol
Exact Mass519.16
IUPAC Name4-amino-5-[5-(difluoromethyl)-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(C(F)F)cn2)C(=O)Nc2nc(-c3cn4ncnc4c(CCCC(F)(F)F)n3)nc(N)c21
InChIInChI=1S/C22H18F5N9O/c1-21(13-5-4-10(7-29-13)15(23)24)14-16(28)33-17(34-18(14)35-20(21)37)12-8-36-19(30-9-31-36)11(32-12)3-2-6-22(25,26)27/h4-5,7-9,15H,2-3,6H2,1H3,(H3,28,33,34,35,37)
InChIKeyZPHZAYGQQFNLLE-UHFFFAOYSA-N
XLogP3.64
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.44
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-amino-5-[5-(difluoromethyl)-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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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[5-(difluoromethyl)-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-(difluoromethyl)-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 121348146) is 4-amino-5-[5-(difluoromethyl)-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-(difluoromethyl)-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-(difluoromethyl)-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(C(F)F)cn2)C(=O)Nc2nc(-c3cn4ncnc4c(CCCC(F)(F)F)n3)nc(N)c21.
What is the InChIKey of 4-amino-5-[5-(difluoromethyl)-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 ZPHZAYGQQFNLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F5N9O/c1-21(13-5-4-10(7-29-13)15(23)24)14-16(28)33-17(34-18(14)35-20(21)37)12-8-36-19(30-9-31-36)11(32-12)3-2-6-22(25,26)27/h4-5,7-9,15H,2-3,6H2,1H3,(H3,28,33,34,35,37).
What are the key properties of 4-amino-5-[5-(difluoromethyl)-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-(difluoromethyl)-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 519.44 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[5-(difluoromethyl)-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 121348146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).