5-[[(7R)-7-benzyl-5-ethyl-2-methoxy-4-oxo-7,8-dihydroimidazo[2,1-b]purin-3-yl]methyl]-2-methylbenzonitrile;3-[(3-bromo-4-methylphenyl)methyl]-2-(cyclohexylamino)-5-ethyl-7,8-dihydroimidazo[2,1-b]purin-4-one;3-[(3-chloro-4-methylphenyl)methyl]-2-(cyclohexylamino)-5-ethyl-7,8-dihydroimidazo[2,1-b]purin-4-one;bis(5-ethyl-3-[(7-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(oxan-4-ylamino)-7,8-dihydroimidazo[2,1-b]purin-4-one);methane

C121H148BrClN30O10 — CID 158238442

IUPAC5-[[(7R)-7-benzyl-5-ethyl-2-methoxy-4-oxo-7,8-dihydroimidazo[2,1-b]purin-3-yl]methyl]-2-methylbenzonitrile;3-[(3-bromo-4-methylphenyl)methyl]-2-(cyclohexylamino)-5-ethyl-7,8-dihydroimidazo[2,1-b]purin-4-one;3-[(3-chloro-4-methylphenyl)methyl]-2-(cyclohexylamino)-5-ethyl-7,8-dihydroimidazo[2,1-b]purin-4-one;bis(5-ethyl-3-[(7-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(oxan-4-ylamino)-7,8-dihydroimidazo[2,1-b]purin-4-one);methane
SMILESC.CCN1C(=O)c2c(nc(NC3CCCCC3)n2Cc2ccc(C)c(Br)c2)N2CCN=C12.CCN1C(=O)c2c(nc(NC3CCCCC3)n2Cc2ccc(C)c(Cl)c2)N2CCN=C12.CCN1C(=O)c2c(nc(NC3CCOCC3)n2Cc2cc(C)c3c(c2)CCO3)N2CCN=C12.CCN1C(=O)c2c(nc(NC3CCOCC3)n2Cc2cc(C)c3c(c2)CCO3)N2CCN=C12.CCN1C(=O)c2c(nc(OC)n2Cc2ccc(C)c(C#N)c2)N2C[C@@H](Cc3ccccc3)N=C12
InChIInChI=1S/C26H26N6O2.2C24H30N6O3.C23H29BrN6O.C23H29ClN6O.CH4/c1-4-30-24(33)22-23(32-16-21(28-25(30)32)13-18-8-6-5-7-9-18)29-26(34-3)31(22)15-19-11-10-17(2)20(12-19)14-27;2*1-3-28-22(31)19-21(29-8-7-25-24(28)29)27-23(26-18-5-9-32-10-6-18)30(19)14-16-12-15(2)20-17(13-16)4-11-33-20;2*1-3-28-21(31)19-20(29-12-11-25-23(28)29)27-22(26-17-7-5-4-6-8-17)30(19)14-16-10-9-15(2)18(24)13-16;/h5-12,21H,4,13,15-16H2,1-3H3;2*12-13,18H,3-11,14H2,1-2H3,(H,26,27);2*9-10,13,17H,3-8,11-12,14H2,1-2H3,(H,26,27);1H4/t21-;;;;;/m1...../s1
InChIKeyGFGHXVXOPGDVLK-RPDSBUJNSA-N
MW2298.07 g/mol
LogP17.54
Rot. Bonds26

About 5-[[(7R)-7-benzyl-5-ethyl-2-methoxy-4-oxo-7,8-dihydroimidazo[2,1-b]purin-3-yl]methyl]-2-methylbenzonitrile;3-[(3-bromo-4-methylphenyl)methyl]-2-(cyclohexylamino)-5-ethyl-7,8-dihydroimidazo[2,1-b]purin-4-one;3-[(3-chloro-4-methylphenyl)methyl]-2-(cyclohexylamino)-5-ethyl-7,8-dihydroimidazo[2,1-b]purin-4-one;bis(5-ethyl-3-[(7-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(oxan-4-ylamino)-7,8-dihydroimidazo[2,1-b]purin-4-one);methane

5-[[(7R)-7-benzyl-5-ethyl-2-methoxy-4-oxo-7,8-dihydroimidazo[2,1-b]purin-3-yl]methyl]-2-methylbenzonitrile;3-[(3-bromo-4-methylphenyl)methyl]-2-(cyclohexylamino)-5-ethyl-7,8-dihydroimidazo[2,1-b]purin-4-one;3-[(3-chloro-4-methylphenyl)methyl]-2-(cyclohexylamino)-5-ethyl-7,8-dihydroimidazo[2,1-b]purin-4-one;bis(5-ethyl-3-[(7-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(oxan-4-ylamino)-7,8-dihydroimidazo[2,1-b]purin-4-one);methane (PubChem CID 158238442) has the molecular formula C121H148BrClN30O10 and a molecular weight of 2298.07 g/mol. Its IUPAC name is 5-[[(7R)-7-benzyl-5-ethyl-2-methoxy-4-oxo-7,8-dihydroimidazo[2,1-b]purin-3-yl]methyl]-2-methylbenzonitrile;3-[(3-bromo-4-methylphenyl)methyl]-2-(cyclohexylamino)-5-ethyl-7,8-dihydroimidazo[2,1-b]purin-4-one;3-[(3-chloro-4-methylphenyl)methyl]-2-(cyclohexylamino)-5-ethyl-7,8-dihydroimidazo[2,1-b]purin-4-one;bis(5-ethyl-3-[(7-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(oxan-4-ylamino)-7,8-dihydroimidazo[2,1-b]purin-4-one);methane.

Molecular Properties

Compound Name5-[[(7R)-7-benzyl-5-ethyl-2-methoxy-4-oxo-7,8-dihydroimidazo[2,1-b]purin-3-yl]methyl]-2-methylbenzonitrile;3-[(3-bromo-4-methylphenyl)methyl]-2-(cyclohexylamino)-5-ethyl-7,8-dihydroimidazo[2,1-b]purin-4-one;3-[(3-chloro-4-methylphenyl)methyl]-2-(cyclohexylamino)-5-ethyl-7,8-dihydroimidazo[2,1-b]purin-4-one;bis(5-ethyl-3-[(7-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(oxan-4-ylamino)-7,8-dihydroimidazo[2,1-b]purin-4-one);methane
PubChem CID158238442
Molecular FormulaC121H148BrClN30O10
Molecular Weight2298.07 g/mol
Exact Mass2295.09
IUPAC Name5-[[(7R)-7-benzyl-5-ethyl-2-methoxy-4-oxo-7,8-dihydroimidazo[2,1-b]purin-3-yl]methyl]-2-methylbenzonitrile;3-[(3-bromo-4-methylphenyl)methyl]-2-(cyclohexylamino)-5-ethyl-7,8-dihydroimidazo[2,1-b]purin-4-one;3-[(3-chloro-4-methylphenyl)methyl]-2-(cyclohexylamino)-5-ethyl-7,8-dihydroimidazo[2,1-b]purin-4-one;bis(5-ethyl-3-[(7-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(oxan-4-ylamino)-7,8-dihydroimidazo[2,1-b]purin-4-one);methane
SMILESC.CCN1C(=O)c2c(nc(NC3CCCCC3)n2Cc2ccc(C)c(Br)c2)N2CCN=C12.CCN1C(=O)c2c(nc(NC3CCCCC3)n2Cc2ccc(C)c(Cl)c2)N2CCN=C12.CCN1C(=O)c2c(nc(NC3CCOCC3)n2Cc2cc(C)c3c(c2)CCO3)N2CCN=C12.CCN1C(=O)c2c(nc(NC3CCOCC3)n2Cc2cc(C)c3c(c2)CCO3)N2CCN=C12.CCN1C(=O)c2c(nc(OC)n2Cc2ccc(C)c(C#N)c2)N2C[C@@H](Cc3ccccc3)N=C12
InChIInChI=1S/C26H26N6O2.2C24H30N6O3.C23H29BrN6O.C23H29ClN6O.CH4/c1-4-30-24(33)22-23(32-16-21(28-25(30)32)13-18-8-6-5-7-9-18)29-26(34-3)31(22)15-19-11-10-17(2)20(12-19)14-27;2*1-3-28-22(31)19-21(29-8-7-25-24(28)29)27-23(26-18-5-9-32-10-6-18)30(19)14-16-12-15(2)20-17(13-16)4-11-33-20;2*1-3-28-21(31)19-20(29-12-11-25-23(28)29)27-22(26-17-7-5-4-6-8-17)30(19)14-16-10-9-15(2)18(24)13-16;/h5-12,21H,4,13,15-16H2,1-3H3;2*12-13,18H,3-11,14H2,1-2H3,(H,26,27);2*9-10,13,17H,3-8,11-12,14H2,1-2H3,(H,26,27);1H4/t21-;;;;;/m1...../s1
InChIKeyGFGHXVXOPGDVLK-RPDSBUJNSA-N
XLogP17.54
TPSA386.71 Ų
H-Bond Donors4
H-Bond Acceptors35
Rotatable Bonds26
Heavy Atoms163
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002298.07
LogP ≤ 517.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1035

Analyze 5-[[(7R)-7-benzyl-5-ethyl-2-methoxy-4-oxo-7,8-dihydroimidazo[2,1-b]purin-3-yl]methyl]-2-methylbenzonitrile;3-[(3-bromo-4-methylphenyl)methyl]-2-(cyclohexylamino)-5-ethyl-7,8-dihydroimidazo[2,1-b]purin-4-one;3-[(3-chloro-4-methylphenyl)methyl]-2-(cyclohexylamino)-5-ethyl-7,8-dihydroimidazo[2,1-b]purin-4-one;bis(5-ethyl-3-[(7-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(oxan-4-ylamino)-7,8-dihydroimidazo[2,1-b]purin-4-one);methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(7R)-7-benzyl-5-ethyl-2-methoxy-4-oxo-7,8-dihydroimidazo[2,1-b]purin-3-yl]methyl]-2-methylbenzonitrile;3-[(3-bromo-4-methylphenyl)methyl]-2-(cyclohexylamino)-5-ethyl-7,8-dihydroimidazo[2,1-b]purin-4-one;3-[(3-chloro-4-methylphenyl)methyl]-2-(cyclohexylamino)-5-ethyl-7,8-dihydroimidazo[2,1-b]purin-4-one;bis(5-ethyl-3-[(7-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(oxan-4-ylamino)-7,8-dihydroimidazo[2,1-b]purin-4-one);methane?
The IUPAC name of 5-[[(7R)-7-benzyl-5-ethyl-2-methoxy-4-oxo-7,8-dihydroimidazo[2,1-b]purin-3-yl]methyl]-2-methylbenzonitrile;3-[(3-bromo-4-methylphenyl)methyl]-2-(cyclohexylamino)-5-ethyl-7,8-dihydroimidazo[2,1-b]purin-4-one;3-[(3-chloro-4-methylphenyl)methyl]-2-(cyclohexylamino)-5-ethyl-7,8-dihydroimidazo[2,1-b]purin-4-one;bis(5-ethyl-3-[(7-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(oxan-4-ylamino)-7,8-dihydroimidazo[2,1-b]purin-4-one);methane (CID 158238442) is 5-[[(7R)-7-benzyl-5-ethyl-2-methoxy-4-oxo-7,8-dihydroimidazo[2,1-b]purin-3-yl]methyl]-2-methylbenzonitrile;3-[(3-bromo-4-methylphenyl)methyl]-2-(cyclohexylamino)-5-ethyl-7,8-dihydroimidazo[2,1-b]purin-4-one;3-[(3-chloro-4-methylphenyl)methyl]-2-(cyclohexylamino)-5-ethyl-7,8-dihydroimidazo[2,1-b]purin-4-one;bis(5-ethyl-3-[(7-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(oxan-4-ylamino)-7,8-dihydroimidazo[2,1-b]purin-4-one);methane.
What is the SMILES notation for 5-[[(7R)-7-benzyl-5-ethyl-2-methoxy-4-oxo-7,8-dihydroimidazo[2,1-b]purin-3-yl]methyl]-2-methylbenzonitrile;3-[(3-bromo-4-methylphenyl)methyl]-2-(cyclohexylamino)-5-ethyl-7,8-dihydroimidazo[2,1-b]purin-4-one;3-[(3-chloro-4-methylphenyl)methyl]-2-(cyclohexylamino)-5-ethyl-7,8-dihydroimidazo[2,1-b]purin-4-one;bis(5-ethyl-3-[(7-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(oxan-4-ylamino)-7,8-dihydroimidazo[2,1-b]purin-4-one);methane?
The canonical SMILES for 5-[[(7R)-7-benzyl-5-ethyl-2-methoxy-4-oxo-7,8-dihydroimidazo[2,1-b]purin-3-yl]methyl]-2-methylbenzonitrile;3-[(3-bromo-4-methylphenyl)methyl]-2-(cyclohexylamino)-5-ethyl-7,8-dihydroimidazo[2,1-b]purin-4-one;3-[(3-chloro-4-methylphenyl)methyl]-2-(cyclohexylamino)-5-ethyl-7,8-dihydroimidazo[2,1-b]purin-4-one;bis(5-ethyl-3-[(7-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(oxan-4-ylamino)-7,8-dihydroimidazo[2,1-b]purin-4-one);methane is C.CCN1C(=O)c2c(nc(NC3CCCCC3)n2Cc2ccc(C)c(Br)c2)N2CCN=C12.CCN1C(=O)c2c(nc(NC3CCCCC3)n2Cc2ccc(C)c(Cl)c2)N2CCN=C12.CCN1C(=O)c2c(nc(NC3CCOCC3)n2Cc2cc(C)c3c(c2)CCO3)N2CCN=C12.CCN1C(=O)c2c(nc(NC3CCOCC3)n2Cc2cc(C)c3c(c2)CCO3)N2CCN=C12.CCN1C(=O)c2c(nc(OC)n2Cc2ccc(C)c(C#N)c2)N2C[C@@H](Cc3ccccc3)N=C12.
What is the InChIKey of 5-[[(7R)-7-benzyl-5-ethyl-2-methoxy-4-oxo-7,8-dihydroimidazo[2,1-b]purin-3-yl]methyl]-2-methylbenzonitrile;3-[(3-bromo-4-methylphenyl)methyl]-2-(cyclohexylamino)-5-ethyl-7,8-dihydroimidazo[2,1-b]purin-4-one;3-[(3-chloro-4-methylphenyl)methyl]-2-(cyclohexylamino)-5-ethyl-7,8-dihydroimidazo[2,1-b]purin-4-one;bis(5-ethyl-3-[(7-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(oxan-4-ylamino)-7,8-dihydroimidazo[2,1-b]purin-4-one);methane?
The InChIKey is GFGHXVXOPGDVLK-RPDSBUJNSA-N. The full InChI is InChI=1S/C26H26N6O2.2C24H30N6O3.C23H29BrN6O.C23H29ClN6O.CH4/c1-4-30-24(33)22-23(32-16-21(28-25(30)32)13-18-8-6-5-7-9-18)29-26(34-3)31(22)15-19-11-10-17(2)20(12-19)14-27;2*1-3-28-22(31)19-21(29-8-7-25-24(28)29)27-23(26-18-5-9-32-10-6-18)30(19)14-16-12-15(2)20-17(13-16)4-11-33-20;2*1-3-28-21(31)19-20(29-12-11-25-23(28)29)27-22(26-17-7-5-4-6-8-17)30(19)14-16-10-9-15(2)18(24)13-16;/h5-12,21H,4,13,15-16H2,1-3H3;2*12-13,18H,3-11,14H2,1-2H3,(H,26,27);2*9-10,13,17H,3-8,11-12,14H2,1-2H3,(H,26,27);1H4/t21-;;;;;/m1...../s1.
What are the key properties of 5-[[(7R)-7-benzyl-5-ethyl-2-methoxy-4-oxo-7,8-dihydroimidazo[2,1-b]purin-3-yl]methyl]-2-methylbenzonitrile;3-[(3-bromo-4-methylphenyl)methyl]-2-(cyclohexylamino)-5-ethyl-7,8-dihydroimidazo[2,1-b]purin-4-one;3-[(3-chloro-4-methylphenyl)methyl]-2-(cyclohexylamino)-5-ethyl-7,8-dihydroimidazo[2,1-b]purin-4-one;bis(5-ethyl-3-[(7-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(oxan-4-ylamino)-7,8-dihydroimidazo[2,1-b]purin-4-one);methane?
5-[[(7R)-7-benzyl-5-ethyl-2-methoxy-4-oxo-7,8-dihydroimidazo[2,1-b]purin-3-yl]methyl]-2-methylbenzonitrile;3-[(3-bromo-4-methylphenyl)methyl]-2-(cyclohexylamino)-5-ethyl-7,8-dihydroimidazo[2,1-b]purin-4-one;3-[(3-chloro-4-methylphenyl)methyl]-2-(cyclohexylamino)-5-ethyl-7,8-dihydroimidazo[2,1-b]purin-4-one;bis(5-ethyl-3-[(7-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(oxan-4-ylamino)-7,8-dihydroimidazo[2,1-b]purin-4-one);methane has a molecular weight of 2298.07 g/mol, XLogP of 17.54, 26 rotatable bonds, 4 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(7R)-7-benzyl-5-ethyl-2-methoxy-4-oxo-7,8-dihydroimidazo[2,1-b]purin-3-yl]methyl]-2-methylbenzonitrile;3-[(3-bromo-4-methylphenyl)methyl]-2-(cyclohexylamino)-5-ethyl-7,8-dihydroimidazo[2,1-b]purin-4-one;3-[(3-chloro-4-methylphenyl)methyl]-2-(cyclohexylamino)-5-ethyl-7,8-dihydroimidazo[2,1-b]purin-4-one;bis(5-ethyl-3-[(7-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(oxan-4-ylamino)-7,8-dihydroimidazo[2,1-b]purin-4-one);methane is sourced from PubChem (CID 158238442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).