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

C23H19F4N9O — CID 121348245

IUPAC4-amino-5-cyclopropyl-5-(5-fluoro-2-pyridinyl)-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESNc1nc(-c2cn3ncnc3c(CCCC(F)(F)F)n2)nc2c1C(c1ccc(F)cn1)(C1CC1)C(=O)N2
InChIInChI=1S/C23H19F4N9O/c24-12-5-6-15(29-8-12)23(11-3-4-11)16-17(28)33-18(34-19(16)35-21(23)37)14-9-36-20(30-10-31-36)13(32-14)2-1-7-22(25,26)27/h5-6,8-11H,1-4,7H2,(H3,28,33,34,35,37)
InChIKeyFWEBZICMYGMECR-UHFFFAOYSA-N
MW513.46 g/mol
LogP3.23
Rot. Bonds6

About 4-amino-5-cyclopropyl-5-(5-fluoro-2-pyridinyl)-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-cyclopropyl-5-(5-fluoro-2-pyridinyl)-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 121348245) has the molecular formula C23H19F4N9O and a molecular weight of 513.46 g/mol. Its IUPAC name is 4-amino-5-cyclopropyl-5-(5-fluoro-2-pyridinyl)-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-cyclopropyl-5-(5-fluoro-2-pyridinyl)-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 CID121348245
Molecular FormulaC23H19F4N9O
Molecular Weight513.46 g/mol
Exact Mass513.16
IUPAC Name4-amino-5-cyclopropyl-5-(5-fluoro-2-pyridinyl)-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESNc1nc(-c2cn3ncnc3c(CCCC(F)(F)F)n2)nc2c1C(c1ccc(F)cn1)(C1CC1)C(=O)N2
InChIInChI=1S/C23H19F4N9O/c24-12-5-6-15(29-8-12)23(11-3-4-11)16-17(28)33-18(34-19(16)35-21(23)37)14-9-36-20(30-10-31-36)13(32-14)2-1-7-22(25,26)27/h5-6,8-11H,1-4,7H2,(H3,28,33,34,35,37)
InChIKeyFWEBZICMYGMECR-UHFFFAOYSA-N
XLogP3.23
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.46
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-amino-5-cyclopropyl-5-(5-fluoro-2-pyridinyl)-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-cyclopropyl-5-(5-fluoro-2-pyridinyl)-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-cyclopropyl-5-(5-fluoro-2-pyridinyl)-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 121348245) is 4-amino-5-cyclopropyl-5-(5-fluoro-2-pyridinyl)-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-cyclopropyl-5-(5-fluoro-2-pyridinyl)-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-cyclopropyl-5-(5-fluoro-2-pyridinyl)-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 Nc1nc(-c2cn3ncnc3c(CCCC(F)(F)F)n2)nc2c1C(c1ccc(F)cn1)(C1CC1)C(=O)N2.
What is the InChIKey of 4-amino-5-cyclopropyl-5-(5-fluoro-2-pyridinyl)-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 FWEBZICMYGMECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F4N9O/c24-12-5-6-15(29-8-12)23(11-3-4-11)16-17(28)33-18(34-19(16)35-21(23)37)14-9-36-20(30-10-31-36)13(32-14)2-1-7-22(25,26)27/h5-6,8-11H,1-4,7H2,(H3,28,33,34,35,37).
What are the key properties of 4-amino-5-cyclopropyl-5-(5-fluoro-2-pyridinyl)-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-cyclopropyl-5-(5-fluoro-2-pyridinyl)-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 513.46 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-cyclopropyl-5-(5-fluoro-2-pyridinyl)-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 121348245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).