(7R)-2-(3-chloro-4-methylphenyl)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one;(7R)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-2-[4-fluoro-3-(4-methyl-1,3-thiazol-2-yl)phenyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one;(7R)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-2-[4-fluoro-3-(1-propylpyrazol-4-yl)phenyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one;(7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-(6-methyl-3-pyridinyl)-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one;5-[(7R)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-4-oxo-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-2-yl]-2-methylbenzonitrile;methane

C140H145ClF12N30O5S — CID 162011252

About (7R)-2-(3-chloro-4-methylphenyl)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one;(7R)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-2-[4-fluoro-3-(4-methyl-1,3-thiazol-2-yl)phenyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one;(7R)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-2-[4-fluoro-3-(1-propylpyrazol-4-yl)phenyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one;(7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-(6-methyl-3-pyridinyl)-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one;5-[(7R)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-4-oxo-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-2-yl]-2-methylbenzonitrile;methane

(7R)-2-(3-chloro-4-methylphenyl)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one;(7R)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-2-[4-fluoro-3-(4-methyl-1,3-thiazol-2-yl)phenyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one;(7R)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-2-[4-fluoro-3-(1-propylpyrazol-4-yl)phenyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one;(7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-(6-methyl-3-pyridinyl)-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one;5-[(7R)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-4-oxo-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-2-yl]-2-methylbenzonitrile;methane (PubChem CID 162011252) has the molecular formula C140H145ClF12N30O5S and a molecular weight of 2623.40 g/mol. Its IUPAC name is (7R)-2-(3-chloro-4-methylphenyl)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one;(7R)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-2-[4-fluoro-3-(4-methyl-1,3-thiazol-2-yl)phenyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one;(7R)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-2-[4-fluoro-3-(1-propylpyrazol-4-yl)phenyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one;(7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-(6-methyl-3-pyridinyl)-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one;5-[(7R)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-4-oxo-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-2-yl]-2-methylbenzonitrile;methane.

Molecular Properties

• Compound Name: (7R)-2-(3-chloro-4-methylphenyl)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one;(7R)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-2-[4-fluoro-3-(4-methyl-1,3-thiazol-2-yl)phenyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one;(7R)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-2-[4-fluoro-3-(1-propylpyrazol-4-yl)phenyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one;(7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-(6-methyl-3-pyridinyl)-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one;5-[(7R)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-4-oxo-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-2-yl]-2-methylbenzonitrile;methane
• PubChem CID: 162011252
• Molecular Formula: C140H145ClF12N30O5S
• Molecular Weight: 2623.40 g/mol
• Exact Mass: 2621.12
• IUPAC Name: (7R)-2-(3-chloro-4-methylphenyl)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one;(7R)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-2-[4-fluoro-3-(4-methyl-1,3-thiazol-2-yl)phenyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one;(7R)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-2-[4-fluoro-3-(1-propylpyrazol-4-yl)phenyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one;(7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-(6-methyl-3-pyridinyl)-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one;5-[(7R)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-4-oxo-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-2-yl]-2-methylbenzonitrile;methane
• SMILES: C.C.CCCn1cc(-c2cc(-c3nc4c(n3Cc3ccc(F)cc3F)N3C[C@@H](C(C)C)N=C3N(CC)C4=O)ccc2F)cn1.CCN1C(=O)c2nc(-c3ccc(C)c(C#N)c3)n(Cc3ccc(F)cc3F)c2N2C[C@@H](C(C)C)N=C12.CCN1C(=O)c2nc(-c3ccc(C)c(Cl)c3)n(Cc3ccc(F)cc3F)c2N2C[C@@H](C(C)C)N=C12.CCN1C(=O)c2nc(-c3ccc(C)nc3)n(Cc3ccc(F)c(F)c3)c2N2C[C@@H](C(C)C)N=C12.CCN1C(=O)c2nc(-c3ccc(F)c(-c4nc(C)cs4)c3)n(Cc3ccc(F)cc3F)c2N2C[C@@H](C(C)C)N=C12
• InChI: InChI=1S/C31H32F3N7O.C29H27F3N6OS.C27H26F2N6O.C26H26ClF2N5O.C25H26F2N6O.2CH4/c1-5-11-38-15-21(14-35-38)23-12-19(8-10-24(23)33)28-37-27-29(40(28)16-20-7-9-22(32)13-25(20)34)41-17-26(18(3)4)36-31(41)39(6-2)30(27)42;1-5-36-28(39)24-27(38-13-23(15(2)3)34-29(36)38)37(12-18-6-8-19(30)11-22(18)32)25(35-24)17-7-9-21(31)20(10-17)26-33-16(4)14-40-26;1-5-33-26(36)23-25(35-14-22(15(2)3)31-27(33)35)34(13-18-8-9-20(28)11-21(18)29)24(32-23)17-7-6-16(4)19(10-17)12-30;1-5-32-25(35)22-24(34-13-21(14(2)3)30-26(32)34)33(12-17-8-9-18(28)11-20(17)29)23(31-22)16-7-6-15(4)19(27)10-16;1-5-31-24(34)21-23(33-13-20(14(2)3)29-25(31)33)32(12-16-7-9-18(26)19(27)10-16)22(30-21)17-8-6-15(4)28-11-17;;/h7-10,12-15,18,26H,5-6,11,16-17H2,1-4H3;6-11,14-15,23H,5,12-13H2,1-4H3;6-11,15,22H,5,13-14H2,1-4H3;6-11,14,21H,5,12-13H2,1-4H3;6-11,14,20H,5,12-13H2,1-4H3;2*1H4/t26-;23-;22-;21-;20-;;/m00000../s1
• InChIKey: YTMSUMQBRMLHAC-GCCMFCSMSA-N
• XLogP: 27.87
• TPSA: 336.04 Ų
• H-Bond Acceptors: 31
• Rotatable Bonds: 29
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2623.40
LogP ≤ 5	27.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of (7R)-2-(3-chloro-4-methylphenyl)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one;(7R)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-2-[4-fluoro-3-(4-methyl-1,3-thiazol-2-yl)phenyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one;(7R)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-2-[4-fluoro-3-(1-propylpyrazol-4-yl)phenyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one;(7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-(6-methyl-3-pyridinyl)-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one;5-[(7R)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-4-oxo-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-2-yl]-2-methylbenzonitrile;methane?

The IUPAC name of (7R)-2-(3-chloro-4-methylphenyl)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one;(7R)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-2-[4-fluoro-3-(4-methyl-1,3-thiazol-2-yl)phenyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one;(7R)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-2-[4-fluoro-3-(1-propylpyrazol-4-yl)phenyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one;(7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-(6-methyl-3-pyridinyl)-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one;5-[(7R)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-4-oxo-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-2-yl]-2-methylbenzonitrile;methane (CID 162011252) is (7R)-2-(3-chloro-4-methylphenyl)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one;(7R)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-2-[4-fluoro-3-(4-methyl-1,3-thiazol-2-yl)phenyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one;(7R)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-2-[4-fluoro-3-(1-propylpyrazol-4-yl)phenyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one;(7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-(6-methyl-3-pyridinyl)-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one;5-[(7R)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-4-oxo-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-2-yl]-2-methylbenzonitrile;methane.

What is the SMILES notation for (7R)-2-(3-chloro-4-methylphenyl)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one;(7R)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-2-[4-fluoro-3-(4-methyl-1,3-thiazol-2-yl)phenyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one;(7R)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-2-[4-fluoro-3-(1-propylpyrazol-4-yl)phenyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one;(7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-(6-methyl-3-pyridinyl)-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one;5-[(7R)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-4-oxo-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-2-yl]-2-methylbenzonitrile;methane?

The canonical SMILES for (7R)-2-(3-chloro-4-methylphenyl)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one;(7R)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-2-[4-fluoro-3-(4-methyl-1,3-thiazol-2-yl)phenyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one;(7R)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-2-[4-fluoro-3-(1-propylpyrazol-4-yl)phenyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one;(7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-(6-methyl-3-pyridinyl)-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one;5-[(7R)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-4-oxo-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-2-yl]-2-methylbenzonitrile;methane is C.C.CCCn1cc(-c2cc(-c3nc4c(n3Cc3ccc(F)cc3F)N3C[C@@H](C(C)C)N=C3N(CC)C4=O)ccc2F)cn1.CCN1C(=O)c2nc(-c3ccc(C)c(C#N)c3)n(Cc3ccc(F)cc3F)c2N2C[C@@H](C(C)C)N=C12.CCN1C(=O)c2nc(-c3ccc(C)c(Cl)c3)n(Cc3ccc(F)cc3F)c2N2C[C@@H](C(C)C)N=C12.CCN1C(=O)c2nc(-c3ccc(C)nc3)n(Cc3ccc(F)c(F)c3)c2N2C[C@@H](C(C)C)N=C12.CCN1C(=O)c2nc(-c3ccc(F)c(-c4nc(C)cs4)c3)n(Cc3ccc(F)cc3F)c2N2C[C@@H](C(C)C)N=C12.

What is the InChIKey of (7R)-2-(3-chloro-4-methylphenyl)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one;(7R)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-2-[4-fluoro-3-(4-methyl-1,3-thiazol-2-yl)phenyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one;(7R)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-2-[4-fluoro-3-(1-propylpyrazol-4-yl)phenyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one;(7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-(6-methyl-3-pyridinyl)-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one;5-[(7R)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-4-oxo-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-2-yl]-2-methylbenzonitrile;methane?

The InChIKey is YTMSUMQBRMLHAC-GCCMFCSMSA-N. The full InChI is InChI=1S/C31H32F3N7O.C29H27F3N6OS.C27H26F2N6O.C26H26ClF2N5O.C25H26F2N6O.2CH4/c1-5-11-38-15-21(14-35-38)23-12-19(8-10-24(23)33)28-37-27-29(40(28)16-20-7-9-22(32)13-25(20)34)41-17-26(18(3)4)36-31(41)39(6-2)30(27)42;1-5-36-28(39)24-27(38-13-23(15(2)3)34-29(36)38)37(12-18-6-8-19(30)11-22(18)32)25(35-24)17-7-9-21(31)20(10-17)26-33-16(4)14-40-26;1-5-33-26(36)23-25(35-14-22(15(2)3)31-27(33)35)34(13-18-8-9-20(28)11-21(18)29)24(32-23)17-7-6-16(4)19(10-17)12-30;1-5-32-25(35)22-24(34-13-21(14(2)3)30-26(32)34)33(12-17-8-9-18(28)11-20(17)29)23(31-22)16-7-6-15(4)19(27)10-16;1-5-31-24(34)21-23(33-13-20(14(2)3)29-25(31)33)32(12-16-7-9-18(26)19(27)10-16)22(30-21)17-8-6-15(4)28-11-17;;/h7-10,12-15,18,26H,5-6,11,16-17H2,1-4H3;6-11,14-15,23H,5,12-13H2,1-4H3;6-11,15,22H,5,13-14H2,1-4H3;6-11,14,21H,5,12-13H2,1-4H3;6-11,14,20H,5,12-13H2,1-4H3;2*1H4/t26-;23-;22-;21-;20-;;/m00000../s1.

What are the key properties of (7R)-2-(3-chloro-4-methylphenyl)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one;(7R)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-2-[4-fluoro-3-(4-methyl-1,3-thiazol-2-yl)phenyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one;(7R)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-2-[4-fluoro-3-(1-propylpyrazol-4-yl)phenyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one;(7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-(6-methyl-3-pyridinyl)-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one;5-[(7R)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-4-oxo-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-2-yl]-2-methylbenzonitrile;methane?

(7R)-2-(3-chloro-4-methylphenyl)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one;(7R)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-2-[4-fluoro-3-(4-methyl-1,3-thiazol-2-yl)phenyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one;(7R)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-2-[4-fluoro-3-(1-propylpyrazol-4-yl)phenyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one;(7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-(6-methyl-3-pyridinyl)-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one;5-[(7R)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-4-oxo-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-2-yl]-2-methylbenzonitrile;methane has a molecular weight of 2623.40 g/mol, XLogP of 27.87, 29 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-2-(3-chloro-4-methylphenyl)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one;(7R)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-2-[4-fluoro-3-(4-methyl-1,3-thiazol-2-yl)phenyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one;(7R)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-2-[4-fluoro-3-(1-propylpyrazol-4-yl)phenyl]-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one;(7R)-1-[(3,4-difluorophenyl)methyl]-5-ethyl-2-(6-methyl-3-pyridinyl)-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-4-one;5-[(7R)-1-[(2,4-difluorophenyl)methyl]-5-ethyl-4-oxo-7-propan-2-yl-7,8-dihydroimidazo[2,1-b]purin-2-yl]-2-methylbenzonitrile;methane is sourced from PubChem (CID 162011252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).