4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;4-cyclohexylaniline;4-[(4-cyclohexylphenyl)methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;4-[(4-cyclohexylphenyl)methyl]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methane

C94H97ClF6N10O7 — CID 158777796

IUPAC4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;4-cyclohexylaniline;4-[(4-cyclohexylphenyl)methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;4-[(4-cyclohexylphenyl)methyl]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methane
SMILESC.C.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cc4ccc(C5CCCCC5)cc4)c3C2=O)c(OC)c1.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cl)c3C2=O)c(OC)c1.Nc1ccc(C2CCCCC2)cc1.O=C1NCc2nc(-c3c(F)cccc3F)nc(Cc3ccc(C4CCCCC4)cc3)c21
InChIInChI=1S/C34H33F2N3O3.C25H23F2N3O.C21H16ClF2N3O3.C12H17N.2CH4/c1-41-25-16-15-24(30(18-25)42-2)19-39-20-29-32(34(39)40)28(37-33(38-29)31-26(35)9-6-10-27(31)36)17-21-11-13-23(14-12-21)22-7-4-3-5-8-22;26-18-7-4-8-19(27)22(18)24-29-20(23-21(30-24)14-28-25(23)31)13-15-9-11-17(12-10-15)16-5-2-1-3-6-16;1-29-12-7-6-11(16(8-12)30-2)9-27-10-15-18(21(27)28)19(22)26-20(25-15)17-13(23)4-3-5-14(17)24;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;;/h6,9-16,18,22H,3-5,7-8,17,19-20H2,1-2H3;4,7-12,16H,1-3,5-6,13-14H2,(H,28,31);3-8H,9-10H2,1-2H3;6-10H,1-5,13H2;2*1H4
InChIKeyIQRNZTKBCWRGHD-UHFFFAOYSA-N
MW1628.31 g/mol
LogP21.37
Rot. Bonds18

About 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;4-cyclohexylaniline;4-[(4-cyclohexylphenyl)methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;4-[(4-cyclohexylphenyl)methyl]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methane

4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;4-cyclohexylaniline;4-[(4-cyclohexylphenyl)methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;4-[(4-cyclohexylphenyl)methyl]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methane (PubChem CID 158777796) has the molecular formula C94H97ClF6N10O7 and a molecular weight of 1628.31 g/mol. Its IUPAC name is 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;4-cyclohexylaniline;4-[(4-cyclohexylphenyl)methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;4-[(4-cyclohexylphenyl)methyl]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methane.

Molecular Properties

Compound Name4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;4-cyclohexylaniline;4-[(4-cyclohexylphenyl)methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;4-[(4-cyclohexylphenyl)methyl]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methane
PubChem CID158777796
Molecular FormulaC94H97ClF6N10O7
Molecular Weight1628.31 g/mol
Exact Mass1626.71
IUPAC Name4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;4-cyclohexylaniline;4-[(4-cyclohexylphenyl)methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;4-[(4-cyclohexylphenyl)methyl]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methane
SMILESC.C.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cc4ccc(C5CCCCC5)cc4)c3C2=O)c(OC)c1.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cl)c3C2=O)c(OC)c1.Nc1ccc(C2CCCCC2)cc1.O=C1NCc2nc(-c3c(F)cccc3F)nc(Cc3ccc(C4CCCCC4)cc3)c21
InChIInChI=1S/C34H33F2N3O3.C25H23F2N3O.C21H16ClF2N3O3.C12H17N.2CH4/c1-41-25-16-15-24(30(18-25)42-2)19-39-20-29-32(34(39)40)28(37-33(38-29)31-26(35)9-6-10-27(31)36)17-21-11-13-23(14-12-21)22-7-4-3-5-8-22;26-18-7-4-8-19(27)22(18)24-29-20(23-21(30-24)14-28-25(23)31)13-15-9-11-17(12-10-15)16-5-2-1-3-6-16;1-29-12-7-6-11(16(8-12)30-2)9-27-10-15-18(21(27)28)19(22)26-20(25-15)17-13(23)4-3-5-14(17)24;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;;/h6,9-16,18,22H,3-5,7-8,17,19-20H2,1-2H3;4,7-12,16H,1-3,5-6,13-14H2,(H,28,31);3-8H,9-10H2,1-2H3;6-10H,1-5,13H2;2*1H4
InChIKeyIQRNZTKBCWRGHD-UHFFFAOYSA-N
XLogP21.37
TPSA210.00 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001628.31
LogP ≤ 521.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;4-cyclohexylaniline;4-[(4-cyclohexylphenyl)methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;4-[(4-cyclohexylphenyl)methyl]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methane with MolForge

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Related Compounds

(3R)-3-(4-aminophenyl)-5,5-dimethylpyrrolidin-2-one;3-(4-aminophenyl)-5,5-dimethylpyrrolidin-2-one;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(4,4-dimethyl-2-oxoimidazolidin-1-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-4-[[4-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 158357096
4-[(4-cyclobutyloxyphenyl)methyl]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 162459489
4-chloro-2-(2,6-difluorophenyl)-6-[(2-methoxy-4-propan-2-yloxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 118347842
4-chloro-2-(2,6-difluorophenyl)-6-[(4-ethyl-2-methoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methanol
CID 145146734
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(1-methyl-2-oxopyrrolidin-3-yl)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethane
CID 144913422
6-[(2,4-dimethoxyphenyl)methyl]-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 159346135
methyl 3-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]amino]cyclobutane-1-carboxylate
CID 118347915
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(trifluoromethylsulfonyl)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 118348324
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-(2-methoxyethoxy)anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methanol
CID 144913333
6-amino-N-ethylpyridine-3-carboxamide;4-chloro-2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one;6-[[2-(2-chloro-6-fluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]methyl]-N-ethylpyridine-3-carboxamide;6-[[2-(2-chloro-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]methyl]-N-ethylpyridine-3-carboxamide
CID 159218450
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[(3,3-dimethyl-2H-1-benzofuran-6-yl)amino]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 122526103
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[4-[(3R)-1,3-dimethyl-2-oxopyrrolidin-3-yl]anilino]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 118348222

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;4-cyclohexylaniline;4-[(4-cyclohexylphenyl)methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;4-[(4-cyclohexylphenyl)methyl]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methane?
The IUPAC name of 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;4-cyclohexylaniline;4-[(4-cyclohexylphenyl)methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;4-[(4-cyclohexylphenyl)methyl]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methane (CID 158777796) is 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;4-cyclohexylaniline;4-[(4-cyclohexylphenyl)methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;4-[(4-cyclohexylphenyl)methyl]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methane.
What is the SMILES notation for 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;4-cyclohexylaniline;4-[(4-cyclohexylphenyl)methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;4-[(4-cyclohexylphenyl)methyl]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methane?
The canonical SMILES for 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;4-cyclohexylaniline;4-[(4-cyclohexylphenyl)methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;4-[(4-cyclohexylphenyl)methyl]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methane is C.C.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cc4ccc(C5CCCCC5)cc4)c3C2=O)c(OC)c1.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cl)c3C2=O)c(OC)c1.Nc1ccc(C2CCCCC2)cc1.O=C1NCc2nc(-c3c(F)cccc3F)nc(Cc3ccc(C4CCCCC4)cc3)c21.
What is the InChIKey of 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;4-cyclohexylaniline;4-[(4-cyclohexylphenyl)methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;4-[(4-cyclohexylphenyl)methyl]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methane?
The InChIKey is IQRNZTKBCWRGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F2N3O3.C25H23F2N3O.C21H16ClF2N3O3.C12H17N.2CH4/c1-41-25-16-15-24(30(18-25)42-2)19-39-20-29-32(34(39)40)28(37-33(38-29)31-26(35)9-6-10-27(31)36)17-21-11-13-23(14-12-21)22-7-4-3-5-8-22;26-18-7-4-8-19(27)22(18)24-29-20(23-21(30-24)14-28-25(23)31)13-15-9-11-17(12-10-15)16-5-2-1-3-6-16;1-29-12-7-6-11(16(8-12)30-2)9-27-10-15-18(21(27)28)19(22)26-20(25-15)17-13(23)4-3-5-14(17)24;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;;/h6,9-16,18,22H,3-5,7-8,17,19-20H2,1-2H3;4,7-12,16H,1-3,5-6,13-14H2,(H,28,31);3-8H,9-10H2,1-2H3;6-10H,1-5,13H2;2*1H4.
What are the key properties of 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;4-cyclohexylaniline;4-[(4-cyclohexylphenyl)methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;4-[(4-cyclohexylphenyl)methyl]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methane?
4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;4-cyclohexylaniline;4-[(4-cyclohexylphenyl)methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;4-[(4-cyclohexylphenyl)methyl]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methane has a molecular weight of 1628.31 g/mol, XLogP of 21.37, 18 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;4-cyclohexylaniline;4-[(4-cyclohexylphenyl)methyl]-2-(2,6-difluorophenyl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one;4-[(4-cyclohexylphenyl)methyl]-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;methane is sourced from PubChem (CID 158777796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).