2-amino-5-[2-[4-[[3-[2-amino-1-methyl-5-oxo-4-(3-pyrimidin-5-ylphenyl)imidazol-4-yl]-5-methylphenyl]methyl]furan-2-yl]piperidin-4-yl]-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one

C43H43F2N9O4 — CID 153339168

IUPAC2-amino-5-[2-[4-[[3-[2-amino-1-methyl-5-oxo-4-(3-pyrimidin-5-ylphenyl)imidazol-4-yl]-5-methylphenyl]methyl]furan-2-yl]piperidin-4-yl]-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one
SMILESCc1cc(Cc2coc(C3CC(C4(c5ccc(OC(F)F)c(C)c5)N=C(N)N(C)C4=O)CCN3)c2)cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)c1
InChIInChI=1S/C43H43F2N9O4/c1-24-12-26(16-33(13-24)43(38(56)54(4)41(47)52-43)30-7-5-6-28(18-30)29-20-48-23-49-21-29)15-27-17-36(57-22-27)34-19-32(10-11-50-34)42(37(55)53(3)40(46)51-42)31-8-9-35(25(2)14-31)58-39(44)45/h5-9,12-14,16-18,20-23,32,34,39,50H,10-11,15,19H2,1-4H3,(H2,46,51)(H2,47,52)
InChIKeyFQQMSTGFXOOAQZ-UHFFFAOYSA-N
MW787.87 g/mol
LogP5.30
Rot. Bonds10

About 2-amino-5-[2-[4-[[3-[2-amino-1-methyl-5-oxo-4-(3-pyrimidin-5-ylphenyl)imidazol-4-yl]-5-methylphenyl]methyl]furan-2-yl]piperidin-4-yl]-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one

2-amino-5-[2-[4-[[3-[2-amino-1-methyl-5-oxo-4-(3-pyrimidin-5-ylphenyl)imidazol-4-yl]-5-methylphenyl]methyl]furan-2-yl]piperidin-4-yl]-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one (PubChem CID 153339168) has the molecular formula C43H43F2N9O4 and a molecular weight of 787.87 g/mol. Its IUPAC name is 2-amino-5-[2-[4-[[3-[2-amino-1-methyl-5-oxo-4-(3-pyrimidin-5-ylphenyl)imidazol-4-yl]-5-methylphenyl]methyl]furan-2-yl]piperidin-4-yl]-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one.

Molecular Properties

Compound Name2-amino-5-[2-[4-[[3-[2-amino-1-methyl-5-oxo-4-(3-pyrimidin-5-ylphenyl)imidazol-4-yl]-5-methylphenyl]methyl]furan-2-yl]piperidin-4-yl]-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one
PubChem CID153339168
Molecular FormulaC43H43F2N9O4
Molecular Weight787.87 g/mol
Exact Mass787.34
IUPAC Name2-amino-5-[2-[4-[[3-[2-amino-1-methyl-5-oxo-4-(3-pyrimidin-5-ylphenyl)imidazol-4-yl]-5-methylphenyl]methyl]furan-2-yl]piperidin-4-yl]-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one
SMILESCc1cc(Cc2coc(C3CC(C4(c5ccc(OC(F)F)c(C)c5)N=C(N)N(C)C4=O)CCN3)c2)cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)c1
InChIInChI=1S/C43H43F2N9O4/c1-24-12-26(16-33(13-24)43(38(56)54(4)41(47)52-43)30-7-5-6-28(18-30)29-20-48-23-49-21-29)15-27-17-36(57-22-27)34-19-32(10-11-50-34)42(37(55)53(3)40(46)51-42)31-8-9-35(25(2)14-31)58-39(44)45/h5-9,12-14,16-18,20-23,32,34,39,50H,10-11,15,19H2,1-4H3,(H2,46,51)(H2,47,52)
InChIKeyFQQMSTGFXOOAQZ-UHFFFAOYSA-N
XLogP5.30
TPSA177.56 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500787.87
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 2-amino-5-[2-[4-[[3-[2-amino-1-methyl-5-oxo-4-(3-pyrimidin-5-ylphenyl)imidazol-4-yl]-5-methylphenyl]methyl]furan-2-yl]piperidin-4-yl]-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-[4-[[3-[2-amino-1-methyl-5-oxo-4-(3-pyrimidin-5-ylphenyl)imidazol-4-yl]-5-methylphenyl]methyl]furan-2-yl]piperidin-4-yl]-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one?
The IUPAC name of 2-amino-5-[2-[4-[[3-[2-amino-1-methyl-5-oxo-4-(3-pyrimidin-5-ylphenyl)imidazol-4-yl]-5-methylphenyl]methyl]furan-2-yl]piperidin-4-yl]-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one (CID 153339168) is 2-amino-5-[2-[4-[[3-[2-amino-1-methyl-5-oxo-4-(3-pyrimidin-5-ylphenyl)imidazol-4-yl]-5-methylphenyl]methyl]furan-2-yl]piperidin-4-yl]-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one.
What is the SMILES notation for 2-amino-5-[2-[4-[[3-[2-amino-1-methyl-5-oxo-4-(3-pyrimidin-5-ylphenyl)imidazol-4-yl]-5-methylphenyl]methyl]furan-2-yl]piperidin-4-yl]-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one?
The canonical SMILES for 2-amino-5-[2-[4-[[3-[2-amino-1-methyl-5-oxo-4-(3-pyrimidin-5-ylphenyl)imidazol-4-yl]-5-methylphenyl]methyl]furan-2-yl]piperidin-4-yl]-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one is Cc1cc(Cc2coc(C3CC(C4(c5ccc(OC(F)F)c(C)c5)N=C(N)N(C)C4=O)CCN3)c2)cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)c1.
What is the InChIKey of 2-amino-5-[2-[4-[[3-[2-amino-1-methyl-5-oxo-4-(3-pyrimidin-5-ylphenyl)imidazol-4-yl]-5-methylphenyl]methyl]furan-2-yl]piperidin-4-yl]-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one?
The InChIKey is FQQMSTGFXOOAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H43F2N9O4/c1-24-12-26(16-33(13-24)43(38(56)54(4)41(47)52-43)30-7-5-6-28(18-30)29-20-48-23-49-21-29)15-27-17-36(57-22-27)34-19-32(10-11-50-34)42(37(55)53(3)40(46)51-42)31-8-9-35(25(2)14-31)58-39(44)45/h5-9,12-14,16-18,20-23,32,34,39,50H,10-11,15,19H2,1-4H3,(H2,46,51)(H2,47,52).
What are the key properties of 2-amino-5-[2-[4-[[3-[2-amino-1-methyl-5-oxo-4-(3-pyrimidin-5-ylphenyl)imidazol-4-yl]-5-methylphenyl]methyl]furan-2-yl]piperidin-4-yl]-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one?
2-amino-5-[2-[4-[[3-[2-amino-1-methyl-5-oxo-4-(3-pyrimidin-5-ylphenyl)imidazol-4-yl]-5-methylphenyl]methyl]furan-2-yl]piperidin-4-yl]-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one has a molecular weight of 787.87 g/mol, XLogP of 5.30, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-[4-[[3-[2-amino-1-methyl-5-oxo-4-(3-pyrimidin-5-ylphenyl)imidazol-4-yl]-5-methylphenyl]methyl]furan-2-yl]piperidin-4-yl]-5-[4-(difluoromethoxy)-3-methylphenyl]-3-methylimidazol-4-one is sourced from PubChem (CID 153339168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).