methyl 6-[4-amino-5-(4-fluorophenyl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazine-2-carboxylate

C25H19F6N7O3 — CID 140781979

IUPACmethyl 6-[4-amino-5-(4-fluorophenyl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazine-2-carboxylate
SMILESCOC(=O)c1cn2cc(-c3nc(N)c4c(n3)NC(=O)C4(C)c3ccc(F)cc3)nc(CCC(F)(F)C(F)(F)F)c2n1
InChIInChI=1S/C25H19F6N7O3/c1-23(11-3-5-12(26)6-4-11)16-17(32)35-18(36-19(16)37-22(23)40)14-9-38-10-15(21(39)41-2)34-20(38)13(33-14)7-8-24(27,28)25(29,30)31/h3-6,9-10H,7-8H2,1-2H3,(H3,32,35,36,37,40)
InChIKeyJYEKXCLCPVEQQD-UHFFFAOYSA-N
MW579.46 g/mol
LogP4.08
Rot. Bonds6

About methyl 6-[4-amino-5-(4-fluorophenyl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazine-2-carboxylate

methyl 6-[4-amino-5-(4-fluorophenyl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazine-2-carboxylate (PubChem CID 140781979) has the molecular formula C25H19F6N7O3 and a molecular weight of 579.46 g/mol. Its IUPAC name is methyl 6-[4-amino-5-(4-fluorophenyl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-amino-5-(4-fluorophenyl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazine-2-carboxylate
PubChem CID140781979
Molecular FormulaC25H19F6N7O3
Molecular Weight579.46 g/mol
Exact Mass579.15
IUPAC Namemethyl 6-[4-amino-5-(4-fluorophenyl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazine-2-carboxylate
SMILESCOC(=O)c1cn2cc(-c3nc(N)c4c(n3)NC(=O)C4(C)c3ccc(F)cc3)nc(CCC(F)(F)C(F)(F)F)c2n1
InChIInChI=1S/C25H19F6N7O3/c1-23(11-3-5-12(26)6-4-11)16-17(32)35-18(36-19(16)37-22(23)40)14-9-38-10-15(21(39)41-2)34-20(38)13(33-14)7-8-24(27,28)25(29,30)31/h3-6,9-10H,7-8H2,1-2H3,(H3,32,35,36,37,40)
InChIKeyJYEKXCLCPVEQQD-UHFFFAOYSA-N
XLogP4.08
TPSA137.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.46
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 6-[4-amino-5-(4-fluorophenyl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazine-2-carboxylate with MolForge

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Related Compounds

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CID 139474524

Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-amino-5-(4-fluorophenyl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazine-2-carboxylate?
The IUPAC name of methyl 6-[4-amino-5-(4-fluorophenyl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazine-2-carboxylate (CID 140781979) is methyl 6-[4-amino-5-(4-fluorophenyl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 6-[4-amino-5-(4-fluorophenyl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazine-2-carboxylate?
The canonical SMILES for methyl 6-[4-amino-5-(4-fluorophenyl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazine-2-carboxylate is COC(=O)c1cn2cc(-c3nc(N)c4c(n3)NC(=O)C4(C)c3ccc(F)cc3)nc(CCC(F)(F)C(F)(F)F)c2n1.
What is the InChIKey of methyl 6-[4-amino-5-(4-fluorophenyl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazine-2-carboxylate?
The InChIKey is JYEKXCLCPVEQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F6N7O3/c1-23(11-3-5-12(26)6-4-11)16-17(32)35-18(36-19(16)37-22(23)40)14-9-38-10-15(21(39)41-2)34-20(38)13(33-14)7-8-24(27,28)25(29,30)31/h3-6,9-10H,7-8H2,1-2H3,(H3,32,35,36,37,40).
What are the key properties of methyl 6-[4-amino-5-(4-fluorophenyl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazine-2-carboxylate?
methyl 6-[4-amino-5-(4-fluorophenyl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazine-2-carboxylate has a molecular weight of 579.46 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-amino-5-(4-fluorophenyl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazine-2-carboxylate is sourced from PubChem (CID 140781979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).