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

C26H21F6N7O3 — CID 118567022

IUPACmethyl 6-[4-amino-5-(4-fluorophenyl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-2-methyl-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazine-3-carboxylate
SMILESCOC(=O)c1c(C)nc2c(CCC(F)(F)C(F)(F)F)nc(-c3nc(N)c4c(n3)NC(=O)C4(C)c3ccc(F)cc3)cn12
InChIInChI=1S/C26H21F6N7O3/c1-11-17(22(40)42-3)39-10-15(35-14(21(39)34-11)8-9-25(28,29)26(30,31)32)19-36-18(33)16-20(37-19)38-23(41)24(16,2)12-4-6-13(27)7-5-12/h4-7,10H,8-9H2,1-3H3,(H3,33,36,37,38,41)
InChIKeyLEBSQOCETOTCEQ-UHFFFAOYSA-N
MW593.49 g/mol
LogP4.39
Rot. Bonds6

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

methyl 6-[4-amino-5-(4-fluorophenyl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-2-methyl-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazine-3-carboxylate (PubChem CID 118567022) has the molecular formula C26H21F6N7O3 and a molecular weight of 593.49 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]-2-methyl-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-amino-5-(4-fluorophenyl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-2-methyl-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazine-3-carboxylate
PubChem CID118567022
Molecular FormulaC26H21F6N7O3
Molecular Weight593.49 g/mol
Exact Mass593.16
IUPAC Namemethyl 6-[4-amino-5-(4-fluorophenyl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-2-methyl-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazine-3-carboxylate
SMILESCOC(=O)c1c(C)nc2c(CCC(F)(F)C(F)(F)F)nc(-c3nc(N)c4c(n3)NC(=O)C4(C)c3ccc(F)cc3)cn12
InChIInChI=1S/C26H21F6N7O3/c1-11-17(22(40)42-3)39-10-15(35-14(21(39)34-11)8-9-25(28,29)26(30,31)32)19-36-18(33)16-20(37-19)38-23(41)24(16,2)12-4-6-13(27)7-5-12/h4-7,10H,8-9H2,1-3H3,(H3,33,36,37,38,41)
InChIKeyLEBSQOCETOTCEQ-UHFFFAOYSA-N
XLogP4.39
TPSA137.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.49
LogP ≤ 54.39
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]-2-methyl-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazine-3-carboxylate with MolForge

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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]-2-methyl-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazine-3-carboxylate?
The IUPAC name of methyl 6-[4-amino-5-(4-fluorophenyl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-2-methyl-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazine-3-carboxylate (CID 118567022) is methyl 6-[4-amino-5-(4-fluorophenyl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-2-methyl-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazine-3-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]-2-methyl-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazine-3-carboxylate?
The canonical SMILES for methyl 6-[4-amino-5-(4-fluorophenyl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-2-methyl-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazine-3-carboxylate is COC(=O)c1c(C)nc2c(CCC(F)(F)C(F)(F)F)nc(-c3nc(N)c4c(n3)NC(=O)C4(C)c3ccc(F)cc3)cn12.
What is the InChIKey of methyl 6-[4-amino-5-(4-fluorophenyl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-2-methyl-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazine-3-carboxylate?
The InChIKey is LEBSQOCETOTCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F6N7O3/c1-11-17(22(40)42-3)39-10-15(35-14(21(39)34-11)8-9-25(28,29)26(30,31)32)19-36-18(33)16-20(37-19)38-23(41)24(16,2)12-4-6-13(27)7-5-12/h4-7,10H,8-9H2,1-3H3,(H3,33,36,37,38,41).
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]-2-methyl-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazine-3-carboxylate?
methyl 6-[4-amino-5-(4-fluorophenyl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-2-methyl-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazine-3-carboxylate has a molecular weight of 593.49 g/mol, XLogP of 4.39, 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]-2-methyl-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazine-3-carboxylate is sourced from PubChem (CID 118567022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).