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

C24H19ClF4N8O — CID 121348254

IUPAC4-amino-5-(4-chloro-3-fluorophenyl)-5-cyclopropyl-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(Cl)c(F)c1)(C1CC1)C(=O)N2
InChIInChI=1S/C24H19ClF4N8O/c25-13-6-5-12(8-14(13)26)24(11-3-4-11)17-18(30)34-19(35-20(17)36-22(24)38)16-9-37-21(31-10-32-37)15(33-16)2-1-7-23(27,28)29/h5-6,8-11H,1-4,7H2,(H3,30,34,35,36,38)
InChIKeyNCRWABGVHDOFSY-UHFFFAOYSA-N
MW546.92 g/mol
LogP4.49
Rot. Bonds6

About 4-amino-5-(4-chloro-3-fluorophenyl)-5-cyclopropyl-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-(4-chloro-3-fluorophenyl)-5-cyclopropyl-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 121348254) has the molecular formula C24H19ClF4N8O and a molecular weight of 546.92 g/mol. Its IUPAC name is 4-amino-5-(4-chloro-3-fluorophenyl)-5-cyclopropyl-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-(4-chloro-3-fluorophenyl)-5-cyclopropyl-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 CID121348254
Molecular FormulaC24H19ClF4N8O
Molecular Weight546.92 g/mol
Exact Mass546.13
IUPAC Name4-amino-5-(4-chloro-3-fluorophenyl)-5-cyclopropyl-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(Cl)c(F)c1)(C1CC1)C(=O)N2
InChIInChI=1S/C24H19ClF4N8O/c25-13-6-5-12(8-14(13)26)24(11-3-4-11)17-18(30)34-19(35-20(17)36-22(24)38)16-9-37-21(31-10-32-37)15(33-16)2-1-7-23(27,28)29/h5-6,8-11H,1-4,7H2,(H3,30,34,35,36,38)
InChIKeyNCRWABGVHDOFSY-UHFFFAOYSA-N
XLogP4.49
TPSA123.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.92
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-amino-5-(4-chloro-3-fluorophenyl)-5-cyclopropyl-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-(4-chloro-3-fluorophenyl)-5-cyclopropyl-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-(4-chloro-3-fluorophenyl)-5-cyclopropyl-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 121348254) is 4-amino-5-(4-chloro-3-fluorophenyl)-5-cyclopropyl-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-(4-chloro-3-fluorophenyl)-5-cyclopropyl-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-(4-chloro-3-fluorophenyl)-5-cyclopropyl-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(Cl)c(F)c1)(C1CC1)C(=O)N2.
What is the InChIKey of 4-amino-5-(4-chloro-3-fluorophenyl)-5-cyclopropyl-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 NCRWABGVHDOFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF4N8O/c25-13-6-5-12(8-14(13)26)24(11-3-4-11)17-18(30)34-19(35-20(17)36-22(24)38)16-9-37-21(31-10-32-37)15(33-16)2-1-7-23(27,28)29/h5-6,8-11H,1-4,7H2,(H3,30,34,35,36,38).
What are the key properties of 4-amino-5-(4-chloro-3-fluorophenyl)-5-cyclopropyl-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-(4-chloro-3-fluorophenyl)-5-cyclopropyl-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 546.92 g/mol, XLogP of 4.49, 6 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-cyclopropyl-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 121348254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).