4-amino-5-(4-chlorophenyl)-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

C21H16ClF3N8O — CID 121348173

IUPAC4-amino-5-(4-chlorophenyl)-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)cc2)C(=O)Nc2nc(-c3cn4ncnc4c(CCC(F)(F)F)n3)nc(N)c21
InChIInChI=1S/C21H16ClF3N8O/c1-20(10-2-4-11(22)5-3-10)14-15(26)30-16(31-17(14)32-19(20)34)13-8-33-18(27-9-28-33)12(29-13)6-7-21(23,24)25/h2-5,8-9H,6-7H2,1H3,(H3,26,30,31,32,34)
InChIKeyNDUOXCAEGKOONQ-UHFFFAOYSA-N
MW488.86 g/mol
LogP3.57
Rot. Bonds4

About 4-amino-5-(4-chlorophenyl)-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-(4-chlorophenyl)-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 121348173) has the molecular formula C21H16ClF3N8O and a molecular weight of 488.86 g/mol. Its IUPAC name is 4-amino-5-(4-chlorophenyl)-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-(4-chlorophenyl)-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 CID121348173
Molecular FormulaC21H16ClF3N8O
Molecular Weight488.86 g/mol
Exact Mass488.11
IUPAC Name4-amino-5-(4-chlorophenyl)-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)cc2)C(=O)Nc2nc(-c3cn4ncnc4c(CCC(F)(F)F)n3)nc(N)c21
InChIInChI=1S/C21H16ClF3N8O/c1-20(10-2-4-11(22)5-3-10)14-15(26)30-16(31-17(14)32-19(20)34)13-8-33-18(27-9-28-33)12(29-13)6-7-21(23,24)25/h2-5,8-9H,6-7H2,1H3,(H3,26,30,31,32,34)
InChIKeyNDUOXCAEGKOONQ-UHFFFAOYSA-N
XLogP3.57
TPSA123.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.86
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-amino-5-(4-chlorophenyl)-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-(4-chlorophenyl)-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-(4-chlorophenyl)-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 121348173) is 4-amino-5-(4-chlorophenyl)-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-(4-chlorophenyl)-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-(4-chlorophenyl)-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)cc2)C(=O)Nc2nc(-c3cn4ncnc4c(CCC(F)(F)F)n3)nc(N)c21.
What is the InChIKey of 4-amino-5-(4-chlorophenyl)-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 NDUOXCAEGKOONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N8O/c1-20(10-2-4-11(22)5-3-10)14-15(26)30-16(31-17(14)32-19(20)34)13-8-33-18(27-9-28-33)12(29-13)6-7-21(23,24)25/h2-5,8-9H,6-7H2,1H3,(H3,26,30,31,32,34).
What are the key properties of 4-amino-5-(4-chlorophenyl)-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-(4-chlorophenyl)-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 488.86 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(4-chlorophenyl)-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 121348173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).