6-[[4-(1-aminoethenyl)phenyl]methyl]-1-cyclopentyl-3-methyl-5-(N-propan-2-ylanilino)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-ethyl-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-6-[[4-(dimethylamino)phenyl]methyl]-3-methyl-1-(2-methylpropyl)-4-sulfanylidenepyrrolo[3,4-d]pyrimidin-2-one;5-anilino-3-ethyl-1-(2-methylpropyl)-6-[(4-pyrimidin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-1-(1-hydroxypropan-2-yl)-3-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;methane

C142H166F2N26O10S — CID 159117537

About 6-[[4-(1-aminoethenyl)phenyl]methyl]-1-cyclopentyl-3-methyl-5-(N-propan-2-ylanilino)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-ethyl-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-6-[[4-(dimethylamino)phenyl]methyl]-3-methyl-1-(2-methylpropyl)-4-sulfanylidenepyrrolo[3,4-d]pyrimidin-2-one;5-anilino-3-ethyl-1-(2-methylpropyl)-6-[(4-pyrimidin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-1-(1-hydroxypropan-2-yl)-3-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;methane

6-[[4-(1-aminoethenyl)phenyl]methyl]-1-cyclopentyl-3-methyl-5-(N-propan-2-ylanilino)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-ethyl-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-6-[[4-(dimethylamino)phenyl]methyl]-3-methyl-1-(2-methylpropyl)-4-sulfanylidenepyrrolo[3,4-d]pyrimidin-2-one;5-anilino-3-ethyl-1-(2-methylpropyl)-6-[(4-pyrimidin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-1-(1-hydroxypropan-2-yl)-3-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;methane (PubChem CID 159117537) has the molecular formula C142H166F2N26O10S and a molecular weight of 2467.12 g/mol. Its IUPAC name is 6-[[4-(1-aminoethenyl)phenyl]methyl]-1-cyclopentyl-3-methyl-5-(N-propan-2-ylanilino)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-ethyl-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-6-[[4-(dimethylamino)phenyl]methyl]-3-methyl-1-(2-methylpropyl)-4-sulfanylidenepyrrolo[3,4-d]pyrimidin-2-one;5-anilino-3-ethyl-1-(2-methylpropyl)-6-[(4-pyrimidin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-1-(1-hydroxypropan-2-yl)-3-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;methane.

Molecular Properties

• Compound Name: 6-[[4-(1-aminoethenyl)phenyl]methyl]-1-cyclopentyl-3-methyl-5-(N-propan-2-ylanilino)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-ethyl-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-6-[[4-(dimethylamino)phenyl]methyl]-3-methyl-1-(2-methylpropyl)-4-sulfanylidenepyrrolo[3,4-d]pyrimidin-2-one;5-anilino-3-ethyl-1-(2-methylpropyl)-6-[(4-pyrimidin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-1-(1-hydroxypropan-2-yl)-3-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;methane
• PubChem CID: 159117537
• Molecular Formula: C142H166F2N26O10S
• Molecular Weight: 2467.12 g/mol
• Exact Mass: 2465.30
• IUPAC Name: 6-[[4-(1-aminoethenyl)phenyl]methyl]-1-cyclopentyl-3-methyl-5-(N-propan-2-ylanilino)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-ethyl-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-6-[[4-(dimethylamino)phenyl]methyl]-3-methyl-1-(2-methylpropyl)-4-sulfanylidenepyrrolo[3,4-d]pyrimidin-2-one;5-anilino-3-ethyl-1-(2-methylpropyl)-6-[(4-pyrimidin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-1-(1-hydroxypropan-2-yl)-3-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;methane
• SMILES: C.C.C.C=C(N)c1ccc(Cn2cc3c(c2N(c2ccccc2)C(C)C)c(=O)n(C)c(=O)n3C2CCCC2)cc1.CC(C)Cn1c(=O)n(C)c(=S)c2c(Nc3ccccc3)n(Cc3ccc(N(C)C)cc3)cc21.CC(CO)n1c(=O)n(C)c(=O)c2c(Nc3ccccc3)n(Cc3ccc(-n4cccn4)cc3)cc21.CCc1c2c(c(Nc3ccccc3)n1Cc1ccc(C(C)(F)F)cc1)c(=O)n(C)c(=O)n2CC(C)C.CCn1c(=O)c2c(Nc3ccccc3)n(Cc3ccc(-c4ncccn4)cc3)cc2n(CC(C)C)c1=O
• InChI: InChI=1S/C30H35N5O2.C29H30N6O2.C28H32F2N4O2.C26H26N6O3.C26H31N5OS.3CH4/c1-20(2)34(24-10-6-5-7-11-24)28-27-26(19-33(28)18-22-14-16-23(17-15-22)21(3)31)35(25-12-8-9-13-25)30(37)32(4)29(27)36;1-4-34-28(36)25-24(35(29(34)37)17-20(2)3)19-33(27(25)32-23-9-6-5-7-10-23)18-21-11-13-22(14-12-21)26-30-15-8-16-31-26;1-6-22-24-23(26(35)32(5)27(36)34(24)16-18(2)3)25(31-21-10-8-7-9-11-21)33(22)17-19-12-14-20(15-13-19)28(4,29)30;1-18(17-33)32-22-16-30(15-19-9-11-21(12-10-19)31-14-6-13-27-31)24(28-20-7-4-3-5-8-20)23(22)25(34)29(2)26(32)35;1-18(2)15-31-22-17-30(16-19-11-13-21(14-12-19)28(3)4)24(27-20-9-7-6-8-10-20)23(22)25(33)29(5)26(31)32;;;/h5-7,10-11,14-17,19-20,25H,3,8-9,12-13,18,31H2,1-2,4H3;5-16,19-20,32H,4,17-18H2,1-3H3;7-15,18,31H,6,16-17H2,1-5H3;3-14,16,18,28,33H,15,17H2,1-2H3;6-14,17-18,27H,15-16H2,1-5H3;3*1H4
• InChIKey: KFGUGYWPMOGVME-UHFFFAOYSA-N
• XLogP: 25.98
• TPSA: 372.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 37
• Rotatable Bonds: 37
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2467.12
LogP ≤ 5	25.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(1-aminoethenyl)phenyl]methyl]-1-cyclopentyl-3-methyl-5-(N-propan-2-ylanilino)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-ethyl-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-6-[[4-(dimethylamino)phenyl]methyl]-3-methyl-1-(2-methylpropyl)-4-sulfanylidenepyrrolo[3,4-d]pyrimidin-2-one;5-anilino-3-ethyl-1-(2-methylpropyl)-6-[(4-pyrimidin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-1-(1-hydroxypropan-2-yl)-3-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;methane?

The IUPAC name of 6-[[4-(1-aminoethenyl)phenyl]methyl]-1-cyclopentyl-3-methyl-5-(N-propan-2-ylanilino)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-ethyl-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-6-[[4-(dimethylamino)phenyl]methyl]-3-methyl-1-(2-methylpropyl)-4-sulfanylidenepyrrolo[3,4-d]pyrimidin-2-one;5-anilino-3-ethyl-1-(2-methylpropyl)-6-[(4-pyrimidin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-1-(1-hydroxypropan-2-yl)-3-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;methane (CID 159117537) is 6-[[4-(1-aminoethenyl)phenyl]methyl]-1-cyclopentyl-3-methyl-5-(N-propan-2-ylanilino)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-ethyl-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-6-[[4-(dimethylamino)phenyl]methyl]-3-methyl-1-(2-methylpropyl)-4-sulfanylidenepyrrolo[3,4-d]pyrimidin-2-one;5-anilino-3-ethyl-1-(2-methylpropyl)-6-[(4-pyrimidin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-1-(1-hydroxypropan-2-yl)-3-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;methane.

What is the SMILES notation for 6-[[4-(1-aminoethenyl)phenyl]methyl]-1-cyclopentyl-3-methyl-5-(N-propan-2-ylanilino)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-ethyl-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-6-[[4-(dimethylamino)phenyl]methyl]-3-methyl-1-(2-methylpropyl)-4-sulfanylidenepyrrolo[3,4-d]pyrimidin-2-one;5-anilino-3-ethyl-1-(2-methylpropyl)-6-[(4-pyrimidin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-1-(1-hydroxypropan-2-yl)-3-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;methane?

The canonical SMILES for 6-[[4-(1-aminoethenyl)phenyl]methyl]-1-cyclopentyl-3-methyl-5-(N-propan-2-ylanilino)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-ethyl-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-6-[[4-(dimethylamino)phenyl]methyl]-3-methyl-1-(2-methylpropyl)-4-sulfanylidenepyrrolo[3,4-d]pyrimidin-2-one;5-anilino-3-ethyl-1-(2-methylpropyl)-6-[(4-pyrimidin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-1-(1-hydroxypropan-2-yl)-3-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;methane is C.C.C.C=C(N)c1ccc(Cn2cc3c(c2N(c2ccccc2)C(C)C)c(=O)n(C)c(=O)n3C2CCCC2)cc1.CC(C)Cn1c(=O)n(C)c(=S)c2c(Nc3ccccc3)n(Cc3ccc(N(C)C)cc3)cc21.CC(CO)n1c(=O)n(C)c(=O)c2c(Nc3ccccc3)n(Cc3ccc(-n4cccn4)cc3)cc21.CCc1c2c(c(Nc3ccccc3)n1Cc1ccc(C(C)(F)F)cc1)c(=O)n(C)c(=O)n2CC(C)C.CCn1c(=O)c2c(Nc3ccccc3)n(Cc3ccc(-c4ncccn4)cc3)cc2n(CC(C)C)c1=O.

What is the InChIKey of 6-[[4-(1-aminoethenyl)phenyl]methyl]-1-cyclopentyl-3-methyl-5-(N-propan-2-ylanilino)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-ethyl-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-6-[[4-(dimethylamino)phenyl]methyl]-3-methyl-1-(2-methylpropyl)-4-sulfanylidenepyrrolo[3,4-d]pyrimidin-2-one;5-anilino-3-ethyl-1-(2-methylpropyl)-6-[(4-pyrimidin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-1-(1-hydroxypropan-2-yl)-3-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;methane?

The InChIKey is KFGUGYWPMOGVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O2.C29H30N6O2.C28H32F2N4O2.C26H26N6O3.C26H31N5OS.3CH4/c1-20(2)34(24-10-6-5-7-11-24)28-27-26(19-33(28)18-22-14-16-23(17-15-22)21(3)31)35(25-12-8-9-13-25)30(37)32(4)29(27)36;1-4-34-28(36)25-24(35(29(34)37)17-20(2)3)19-33(27(25)32-23-9-6-5-7-10-23)18-21-11-13-22(14-12-21)26-30-15-8-16-31-26;1-6-22-24-23(26(35)32(5)27(36)34(24)16-18(2)3)25(31-21-10-8-7-9-11-21)33(22)17-19-12-14-20(15-13-19)28(4,29)30;1-18(17-33)32-22-16-30(15-19-9-11-21(12-10-19)31-14-6-13-27-31)24(28-20-7-4-3-5-8-20)23(22)25(34)29(2)26(32)35;1-18(2)15-31-22-17-30(16-19-11-13-21(14-12-19)28(3)4)24(27-20-9-7-6-8-10-20)23(22)25(33)29(5)26(31)32;;;/h5-7,10-11,14-17,19-20,25H,3,8-9,12-13,18,31H2,1-2,4H3;5-16,19-20,32H,4,17-18H2,1-3H3;7-15,18,31H,6,16-17H2,1-5H3;3-14,16,18,28,33H,15,17H2,1-2H3;6-14,17-18,27H,15-16H2,1-5H3;3*1H4.

What are the key properties of 6-[[4-(1-aminoethenyl)phenyl]methyl]-1-cyclopentyl-3-methyl-5-(N-propan-2-ylanilino)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-ethyl-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-6-[[4-(dimethylamino)phenyl]methyl]-3-methyl-1-(2-methylpropyl)-4-sulfanylidenepyrrolo[3,4-d]pyrimidin-2-one;5-anilino-3-ethyl-1-(2-methylpropyl)-6-[(4-pyrimidin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-1-(1-hydroxypropan-2-yl)-3-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;methane?

6-[[4-(1-aminoethenyl)phenyl]methyl]-1-cyclopentyl-3-methyl-5-(N-propan-2-ylanilino)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-ethyl-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-6-[[4-(dimethylamino)phenyl]methyl]-3-methyl-1-(2-methylpropyl)-4-sulfanylidenepyrrolo[3,4-d]pyrimidin-2-one;5-anilino-3-ethyl-1-(2-methylpropyl)-6-[(4-pyrimidin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-1-(1-hydroxypropan-2-yl)-3-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;methane has a molecular weight of 2467.12 g/mol, XLogP of 25.98, 37 rotatable bonds, 6 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-(1-aminoethenyl)phenyl]methyl]-1-cyclopentyl-3-methyl-5-(N-propan-2-ylanilino)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-6-[[4-(1,1-difluoroethyl)phenyl]methyl]-7-ethyl-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-6-[[4-(dimethylamino)phenyl]methyl]-3-methyl-1-(2-methylpropyl)-4-sulfanylidenepyrrolo[3,4-d]pyrimidin-2-one;5-anilino-3-ethyl-1-(2-methylpropyl)-6-[(4-pyrimidin-2-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;5-anilino-1-(1-hydroxypropan-2-yl)-3-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]pyrrolo[3,4-d]pyrimidine-2,4-dione;methane is sourced from PubChem (CID 159117537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).