4-amino-5-(4-chloro-3-fluorophenyl)-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

C23H17ClF6N8O — CID 121348250

IUPAC4-amino-5-(4-chloro-3-fluorophenyl)-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(Cl)c(F)c3)cn2n1
InChIInChI=1S/C23H17ClF6N8O/c1-9-32-19-13(5-6-22(26,27)23(28,29)30)33-14(8-38(19)37-9)17-34-16(31)15-18(35-17)36-20(39)21(15,2)10-3-4-11(24)12(25)7-10/h3-4,7-8H,5-6H2,1-2H3,(H3,31,34,35,36,39)
InChIKeyCELKENQCRLDWBN-UHFFFAOYSA-N
MW570.89 g/mol
LogP4.65
Rot. Bonds5

About 4-amino-5-(4-chloro-3-fluorophenyl)-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-(4-chloro-3-fluorophenyl)-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 121348250) has the molecular formula C23H17ClF6N8O and a molecular weight of 570.89 g/mol. Its IUPAC name is 4-amino-5-(4-chloro-3-fluorophenyl)-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-(4-chloro-3-fluorophenyl)-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 CID121348250
Molecular FormulaC23H17ClF6N8O
Molecular Weight570.89 g/mol
Exact Mass570.11
IUPAC Name4-amino-5-(4-chloro-3-fluorophenyl)-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(Cl)c(F)c3)cn2n1
InChIInChI=1S/C23H17ClF6N8O/c1-9-32-19-13(5-6-22(26,27)23(28,29)30)33-14(8-38(19)37-9)17-34-16(31)15-18(35-17)36-20(39)21(15,2)10-3-4-11(24)12(25)7-10/h3-4,7-8H,5-6H2,1-2H3,(H3,31,34,35,36,39)
InChIKeyCELKENQCRLDWBN-UHFFFAOYSA-N
XLogP4.65
TPSA123.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.89
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(4-chloro-3-fluorophenyl)-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-(4-chloro-3-fluorophenyl)-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 121348250) is 4-amino-5-(4-chloro-3-fluorophenyl)-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-(4-chloro-3-fluorophenyl)-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-(4-chloro-3-fluorophenyl)-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(Cl)c(F)c3)cn2n1.
What is the InChIKey of 4-amino-5-(4-chloro-3-fluorophenyl)-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 CELKENQCRLDWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF6N8O/c1-9-32-19-13(5-6-22(26,27)23(28,29)30)33-14(8-38(19)37-9)17-34-16(31)15-18(35-17)36-20(39)21(15,2)10-3-4-11(24)12(25)7-10/h3-4,7-8H,5-6H2,1-2H3,(H3,31,34,35,36,39).
What are the key properties of 4-amino-5-(4-chloro-3-fluorophenyl)-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-(4-chloro-3-fluorophenyl)-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 570.89 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(4-chloro-3-fluorophenyl)-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 121348250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).