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

C22H17F6N9O — CID 121348158

IUPAC4-amino-5-(5-fluoro-2-pyridinyl)-5-methyl-2-[2-methyl-8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1nc2c(CCC(F)(F)C(F)(F)F)nc(-c3nc(N)c4c(n3)NC(=O)C4(C)c3ccc(F)cn3)cn2n1
InChIInChI=1S/C22H17F6N9O/c1-9-31-18-11(5-6-21(24,25)22(26,27)28)32-12(8-37(18)36-9)16-33-15(29)14-17(34-16)35-19(38)20(14,2)13-4-3-10(23)7-30-13/h3-4,7-8H,5-6H2,1-2H3,(H3,29,33,34,35,38)
InChIKeyAEBCGVWPSRBCKM-UHFFFAOYSA-N
MW537.43 g/mol
LogP3.39
Rot. Bonds5

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

4-amino-5-(5-fluoro-2-pyridinyl)-5-methyl-2-[2-methyl-8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 121348158) has the molecular formula C22H17F6N9O and a molecular weight of 537.43 g/mol. Its IUPAC name is 4-amino-5-(5-fluoro-2-pyridinyl)-5-methyl-2-[2-methyl-8-(3,3,4,4,4-pentafluorobutyl)-[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-fluoro-2-pyridinyl)-5-methyl-2-[2-methyl-8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID121348158
Molecular FormulaC22H17F6N9O
Molecular Weight537.43 g/mol
Exact Mass537.15
IUPAC Name4-amino-5-(5-fluoro-2-pyridinyl)-5-methyl-2-[2-methyl-8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1nc2c(CCC(F)(F)C(F)(F)F)nc(-c3nc(N)c4c(n3)NC(=O)C4(C)c3ccc(F)cn3)cn2n1
InChIInChI=1S/C22H17F6N9O/c1-9-31-18-11(5-6-21(24,25)22(26,27)28)32-12(8-37(18)36-9)16-33-15(29)14-17(34-16)35-19(38)20(14,2)13-4-3-10(23)7-30-13/h3-4,7-8H,5-6H2,1-2H3,(H3,29,33,34,35,38)
InChIKeyAEBCGVWPSRBCKM-UHFFFAOYSA-N
XLogP3.39
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.43
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 4-amino-5-(5-fluoro-2-pyridinyl)-5-methyl-2-[2-methyl-8-(3,3,4,4,4-pentafluorobutyl)-[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-fluoro-2-pyridinyl)-5-methyl-2-[2-methyl-8-(3,3,4,4,4-pentafluorobutyl)-[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-fluoro-2-pyridinyl)-5-methyl-2-[2-methyl-8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 121348158) is 4-amino-5-(5-fluoro-2-pyridinyl)-5-methyl-2-[2-methyl-8-(3,3,4,4,4-pentafluorobutyl)-[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-fluoro-2-pyridinyl)-5-methyl-2-[2-methyl-8-(3,3,4,4,4-pentafluorobutyl)-[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-fluoro-2-pyridinyl)-5-methyl-2-[2-methyl-8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is Cc1nc2c(CCC(F)(F)C(F)(F)F)nc(-c3nc(N)c4c(n3)NC(=O)C4(C)c3ccc(F)cn3)cn2n1.
What is the InChIKey of 4-amino-5-(5-fluoro-2-pyridinyl)-5-methyl-2-[2-methyl-8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is AEBCGVWPSRBCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F6N9O/c1-9-31-18-11(5-6-21(24,25)22(26,27)28)32-12(8-37(18)36-9)16-33-15(29)14-17(34-16)35-19(38)20(14,2)13-4-3-10(23)7-30-13/h3-4,7-8H,5-6H2,1-2H3,(H3,29,33,34,35,38).
What are the key properties of 4-amino-5-(5-fluoro-2-pyridinyl)-5-methyl-2-[2-methyl-8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-5-(5-fluoro-2-pyridinyl)-5-methyl-2-[2-methyl-8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 537.43 g/mol, XLogP of 3.39, 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-fluoro-2-pyridinyl)-5-methyl-2-[2-methyl-8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 121348158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).