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

C20H15ClF3N9O — CID 121348242

IUPAC4-amino-5-(5-chloro-2-pyridinyl)-5-methyl-2-[8-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(c2ccc(Cl)cn2)C(=O)Nc2nc(-c3cn4ncnc4c(CCC(F)(F)F)n3)nc(N)c21
InChIInChI=1S/C20H15ClF3N9O/c1-19(12-3-2-9(21)6-26-12)13-14(25)30-15(31-16(13)32-18(19)34)11-7-33-17(27-8-28-33)10(29-11)4-5-20(22,23)24/h2-3,6-8H,4-5H2,1H3,(H3,25,30,31,32,34)
InChIKeyMZIXUNMCTVYUOH-UHFFFAOYSA-N
MW489.85 g/mol
LogP2.96
Rot. Bonds4

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

4-amino-5-(5-chloro-2-pyridinyl)-5-methyl-2-[8-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 121348242) has the molecular formula C20H15ClF3N9O and a molecular weight of 489.85 g/mol. Its IUPAC name is 4-amino-5-(5-chloro-2-pyridinyl)-5-methyl-2-[8-(3,3,3-trifluoropropyl)-[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-chloro-2-pyridinyl)-5-methyl-2-[8-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID121348242
Molecular FormulaC20H15ClF3N9O
Molecular Weight489.85 g/mol
Exact Mass489.10
IUPAC Name4-amino-5-(5-chloro-2-pyridinyl)-5-methyl-2-[8-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(c2ccc(Cl)cn2)C(=O)Nc2nc(-c3cn4ncnc4c(CCC(F)(F)F)n3)nc(N)c21
InChIInChI=1S/C20H15ClF3N9O/c1-19(12-3-2-9(21)6-26-12)13-14(25)30-15(31-16(13)32-18(19)34)11-7-33-17(27-8-28-33)10(29-11)4-5-20(22,23)24/h2-3,6-8H,4-5H2,1H3,(H3,25,30,31,32,34)
InChIKeyMZIXUNMCTVYUOH-UHFFFAOYSA-N
XLogP2.96
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.85
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-amino-5-(5-chloro-2-pyridinyl)-5-methyl-2-[8-(3,3,3-trifluoropropyl)-[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-chloro-2-pyridinyl)-5-methyl-2-[8-(3,3,3-trifluoropropyl)-[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-chloro-2-pyridinyl)-5-methyl-2-[8-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 121348242) is 4-amino-5-(5-chloro-2-pyridinyl)-5-methyl-2-[8-(3,3,3-trifluoropropyl)-[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-chloro-2-pyridinyl)-5-methyl-2-[8-(3,3,3-trifluoropropyl)-[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-chloro-2-pyridinyl)-5-methyl-2-[8-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC1(c2ccc(Cl)cn2)C(=O)Nc2nc(-c3cn4ncnc4c(CCC(F)(F)F)n3)nc(N)c21.
What is the InChIKey of 4-amino-5-(5-chloro-2-pyridinyl)-5-methyl-2-[8-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is MZIXUNMCTVYUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N9O/c1-19(12-3-2-9(21)6-26-12)13-14(25)30-15(31-16(13)32-18(19)34)11-7-33-17(27-8-28-33)10(29-11)4-5-20(22,23)24/h2-3,6-8H,4-5H2,1H3,(H3,25,30,31,32,34).
What are the key properties of 4-amino-5-(5-chloro-2-pyridinyl)-5-methyl-2-[8-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-5-(5-chloro-2-pyridinyl)-5-methyl-2-[8-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 489.85 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(5-chloro-2-pyridinyl)-5-methyl-2-[8-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 121348242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).