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

C22H17F6N9O — CID 121348152

IUPAC4-amino-5-methyl-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-[5-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(c2ccc(C(F)(F)F)cn2)C(=O)Nc2nc(-c3cn4ncnc4c(CCCC(F)(F)F)n3)nc(N)c21
InChIInChI=1S/C22H17F6N9O/c1-20(13-5-4-10(7-30-13)22(26,27)28)14-15(29)34-16(35-17(14)36-19(20)38)12-8-37-18(31-9-32-37)11(33-12)3-2-6-21(23,24)25/h4-5,7-9H,2-3,6H2,1H3,(H3,29,34,35,36,38)
InChIKeyZHHHROQVQDTTFE-UHFFFAOYSA-N
MW537.43 g/mol
LogP3.72
Rot. Bonds5

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

4-amino-5-methyl-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-[5-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 121348152) has the molecular formula C22H17F6N9O and a molecular weight of 537.43 g/mol. Its IUPAC name is 4-amino-5-methyl-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-[5-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-5-methyl-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-[5-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID121348152
Molecular FormulaC22H17F6N9O
Molecular Weight537.43 g/mol
Exact Mass537.15
IUPAC Name4-amino-5-methyl-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-[5-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(c2ccc(C(F)(F)F)cn2)C(=O)Nc2nc(-c3cn4ncnc4c(CCCC(F)(F)F)n3)nc(N)c21
InChIInChI=1S/C22H17F6N9O/c1-20(13-5-4-10(7-30-13)22(26,27)28)14-15(29)34-16(35-17(14)36-19(20)38)12-8-37-18(31-9-32-37)11(33-12)3-2-6-21(23,24)25/h4-5,7-9H,2-3,6H2,1H3,(H3,29,34,35,36,38)
InChIKeyZHHHROQVQDTTFE-UHFFFAOYSA-N
XLogP3.72
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 ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-amino-5-methyl-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-[5-(trifluoromethyl)-2-pyridinyl]-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-methyl-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-[5-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-5-methyl-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-[5-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 121348152) is 4-amino-5-methyl-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-[5-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-5-methyl-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-[5-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-5-methyl-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-[5-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC1(c2ccc(C(F)(F)F)cn2)C(=O)Nc2nc(-c3cn4ncnc4c(CCCC(F)(F)F)n3)nc(N)c21.
What is the InChIKey of 4-amino-5-methyl-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-[5-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is ZHHHROQVQDTTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F6N9O/c1-20(13-5-4-10(7-30-13)22(26,27)28)14-15(29)34-16(35-17(14)36-19(20)38)12-8-37-18(31-9-32-37)11(33-12)3-2-6-21(23,24)25/h4-5,7-9H,2-3,6H2,1H3,(H3,29,34,35,36,38).
What are the key properties of 4-amino-5-methyl-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-[5-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-5-methyl-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-[5-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 537.43 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-methyl-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-[5-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 121348152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).