5-(4-chlorophenyl)-4-(2-methoxyethylamino)-5-methyl-2-[8-(3,3,3-trifluoropropyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one

C25H23ClF3N7O2 — CID 129021755

IUPAC5-(4-chlorophenyl)-4-(2-methoxyethylamino)-5-methyl-2-[8-(3,3,3-trifluoropropyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOCCNc1nc(-c2cn3ccnc3c(CCC(F)(F)F)n2)nc2c1C(C)(c1ccc(Cl)cc1)C(=O)N2
InChIInChI=1S/C25H23ClF3N7O2/c1-24(14-3-5-15(26)6-4-14)18-20(30-10-12-38-2)33-19(34-21(18)35-23(24)37)17-13-36-11-9-31-22(36)16(32-17)7-8-25(27,28)29/h3-6,9,11,13H,7-8,10,12H2,1-2H3,(H2,30,33,34,35,37)
InChIKeyJRJDPFXYIVAEFD-UHFFFAOYSA-N
MW545.95 g/mol
LogP4.65
Rot. Bonds8

About 5-(4-chlorophenyl)-4-(2-methoxyethylamino)-5-methyl-2-[8-(3,3,3-trifluoropropyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one

5-(4-chlorophenyl)-4-(2-methoxyethylamino)-5-methyl-2-[8-(3,3,3-trifluoropropyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 129021755) has the molecular formula C25H23ClF3N7O2 and a molecular weight of 545.95 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-(2-methoxyethylamino)-5-methyl-2-[8-(3,3,3-trifluoropropyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-(2-methoxyethylamino)-5-methyl-2-[8-(3,3,3-trifluoropropyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID129021755
Molecular FormulaC25H23ClF3N7O2
Molecular Weight545.95 g/mol
Exact Mass545.16
IUPAC Name5-(4-chlorophenyl)-4-(2-methoxyethylamino)-5-methyl-2-[8-(3,3,3-trifluoropropyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOCCNc1nc(-c2cn3ccnc3c(CCC(F)(F)F)n2)nc2c1C(C)(c1ccc(Cl)cc1)C(=O)N2
InChIInChI=1S/C25H23ClF3N7O2/c1-24(14-3-5-15(26)6-4-14)18-20(30-10-12-38-2)33-19(34-21(18)35-23(24)37)17-13-36-11-9-31-22(36)16(32-17)7-8-25(27,28)29/h3-6,9,11,13H,7-8,10,12H2,1-2H3,(H2,30,33,34,35,37)
InChIKeyJRJDPFXYIVAEFD-UHFFFAOYSA-N
XLogP4.65
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.95
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-(2-methoxyethylamino)-5-methyl-2-[8-(3,3,3-trifluoropropyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 5-(4-chlorophenyl)-4-(2-methoxyethylamino)-5-methyl-2-[8-(3,3,3-trifluoropropyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 129021755) is 5-(4-chlorophenyl)-4-(2-methoxyethylamino)-5-methyl-2-[8-(3,3,3-trifluoropropyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 5-(4-chlorophenyl)-4-(2-methoxyethylamino)-5-methyl-2-[8-(3,3,3-trifluoropropyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 5-(4-chlorophenyl)-4-(2-methoxyethylamino)-5-methyl-2-[8-(3,3,3-trifluoropropyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is COCCNc1nc(-c2cn3ccnc3c(CCC(F)(F)F)n2)nc2c1C(C)(c1ccc(Cl)cc1)C(=O)N2.
What is the InChIKey of 5-(4-chlorophenyl)-4-(2-methoxyethylamino)-5-methyl-2-[8-(3,3,3-trifluoropropyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is JRJDPFXYIVAEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N7O2/c1-24(14-3-5-15(26)6-4-14)18-20(30-10-12-38-2)33-19(34-21(18)35-23(24)37)17-13-36-11-9-31-22(36)16(32-17)7-8-25(27,28)29/h3-6,9,11,13H,7-8,10,12H2,1-2H3,(H2,30,33,34,35,37).
What are the key properties of 5-(4-chlorophenyl)-4-(2-methoxyethylamino)-5-methyl-2-[8-(3,3,3-trifluoropropyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
5-(4-chlorophenyl)-4-(2-methoxyethylamino)-5-methyl-2-[8-(3,3,3-trifluoropropyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 545.95 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-(2-methoxyethylamino)-5-methyl-2-[8-(3,3,3-trifluoropropyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 129021755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).