5,5-dimethyl-2-(oxan-4-ylamino)-N-[[4-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(2,2,2-trifluoro-1-phenylethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(2-fluorophenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(4-fluorophenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxan-3-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane

C108H135F8N25O11S — CID 162015893

About 5,5-dimethyl-2-(oxan-4-ylamino)-N-[[4-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(2,2,2-trifluoro-1-phenylethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(2-fluorophenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(4-fluorophenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxan-3-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane

5,5-dimethyl-2-(oxan-4-ylamino)-N-[[4-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(2,2,2-trifluoro-1-phenylethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(2-fluorophenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(4-fluorophenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxan-3-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane (PubChem CID 162015893) has the molecular formula C108H135F8N25O11S and a molecular weight of 2143.48 g/mol. Its IUPAC name is 5,5-dimethyl-2-(oxan-4-ylamino)-N-[[4-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(2,2,2-trifluoro-1-phenylethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(2-fluorophenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(4-fluorophenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxan-3-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane.

Molecular Properties

• Compound Name: 5,5-dimethyl-2-(oxan-4-ylamino)-N-[[4-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(2,2,2-trifluoro-1-phenylethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(2-fluorophenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(4-fluorophenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxan-3-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane
• PubChem CID: 162015893
• Molecular Formula: C108H135F8N25O11S
• Molecular Weight: 2143.48 g/mol
• Exact Mass: 2142.04
• IUPAC Name: 5,5-dimethyl-2-(oxan-4-ylamino)-N-[[4-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(2,2,2-trifluoro-1-phenylethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(2-fluorophenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(4-fluorophenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxan-3-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane
• SMILES: CC1(C)c2cnc(NC3CCCOC3)nc2CN1C(=O)N[C@H](CO)c1ccccc1.CC1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)NC(c1ccccc1)C(F)(F)F.CC1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)NCc1ccc(C(F)(F)F)cc1.CC1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)NCc1ccc(F)cc1.CC1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)NCc1ccccc1F.S
• InChI: InChI=1S/2C22H26F3N5O2.C22H29N5O3.2C21H26FN5O2.H2S/c1-21(2)17-12-26-19(28-16-7-9-32-10-8-16)29-18(17)13-30(21)20(31)27-11-14-3-5-15(6-4-14)22(23,24)25;1-21(2)16-12-26-19(27-15-8-10-32-11-9-15)28-17(16)13-30(21)20(31)29-18(22(23,24)25)14-6-4-3-5-7-14;1-22(2)17-11-23-20(24-16-9-6-10-30-14-16)25-18(17)12-27(22)21(29)26-19(13-28)15-7-4-3-5-8-15;1-21(2)17-12-23-19(25-16-7-9-29-10-8-16)26-18(17)13-27(21)20(28)24-11-14-3-5-15(22)6-4-14;1-21(2)16-12-23-19(25-15-7-9-29-10-8-15)26-18(16)13-27(21)20(28)24-11-14-5-3-4-6-17(14)22;/h3-6,12,16H,7-11,13H2,1-2H3,(H,27,31)(H,26,28,29);3-7,12,15,18H,8-11,13H2,1-2H3,(H,29,31)(H,26,27,28);3-5,7-8,11,16,19,28H,6,9-10,12-14H2,1-2H3,(H,26,29)(H,23,24,25);3-6,12,16H,7-11,13H2,1-2H3,(H,24,28)(H,23,25,26);3-6,12,15H,7-11,13H2,1-2H3,(H,24,28)(H,23,25,26);1H2/t;;16?,19-;;;/m..1.../s1
• InChIKey: YUCDSKUUOLYICU-YMWVPJOYSA-N
• XLogP: 17.19
• TPSA: 417.13 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 26
• Rotatable Bonds: 21
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2143.48
LogP ≤ 5	17.19
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-(oxan-4-ylamino)-N-[[4-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(2,2,2-trifluoro-1-phenylethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(2-fluorophenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(4-fluorophenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxan-3-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane?

The IUPAC name of 5,5-dimethyl-2-(oxan-4-ylamino)-N-[[4-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(2,2,2-trifluoro-1-phenylethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(2-fluorophenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(4-fluorophenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxan-3-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane (CID 162015893) is 5,5-dimethyl-2-(oxan-4-ylamino)-N-[[4-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(2,2,2-trifluoro-1-phenylethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(2-fluorophenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(4-fluorophenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxan-3-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane.

What is the SMILES notation for 5,5-dimethyl-2-(oxan-4-ylamino)-N-[[4-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(2,2,2-trifluoro-1-phenylethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(2-fluorophenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(4-fluorophenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxan-3-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane?

The canonical SMILES for 5,5-dimethyl-2-(oxan-4-ylamino)-N-[[4-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(2,2,2-trifluoro-1-phenylethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(2-fluorophenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(4-fluorophenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxan-3-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane is CC1(C)c2cnc(NC3CCCOC3)nc2CN1C(=O)N[C@H](CO)c1ccccc1.CC1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)NC(c1ccccc1)C(F)(F)F.CC1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)NCc1ccc(C(F)(F)F)cc1.CC1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)NCc1ccc(F)cc1.CC1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)NCc1ccccc1F.S.

What is the InChIKey of 5,5-dimethyl-2-(oxan-4-ylamino)-N-[[4-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(2,2,2-trifluoro-1-phenylethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(2-fluorophenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(4-fluorophenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxan-3-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane?

The InChIKey is YUCDSKUUOLYICU-YMWVPJOYSA-N. The full InChI is InChI=1S/2C22H26F3N5O2.C22H29N5O3.2C21H26FN5O2.H2S/c1-21(2)17-12-26-19(28-16-7-9-32-10-8-16)29-18(17)13-30(21)20(31)27-11-14-3-5-15(6-4-14)22(23,24)25;1-21(2)16-12-26-19(27-15-8-10-32-11-9-15)28-17(16)13-30(21)20(31)29-18(22(23,24)25)14-6-4-3-5-7-14;1-22(2)17-11-23-20(24-16-9-6-10-30-14-16)25-18(17)12-27(22)21(29)26-19(13-28)15-7-4-3-5-8-15;1-21(2)17-12-23-19(25-16-7-9-29-10-8-16)26-18(17)13-27(21)20(28)24-11-14-3-5-15(22)6-4-14;1-21(2)16-12-23-19(25-15-7-9-29-10-8-15)26-18(16)13-27(21)20(28)24-11-14-5-3-4-6-17(14)22;/h3-6,12,16H,7-11,13H2,1-2H3,(H,27,31)(H,26,28,29);3-7,12,15,18H,8-11,13H2,1-2H3,(H,29,31)(H,26,27,28);3-5,7-8,11,16,19,28H,6,9-10,12-14H2,1-2H3,(H,26,29)(H,23,24,25);3-6,12,16H,7-11,13H2,1-2H3,(H,24,28)(H,23,25,26);3-6,12,15H,7-11,13H2,1-2H3,(H,24,28)(H,23,25,26);1H2/t;;16?,19-;;;/m..1.../s1.

What are the key properties of 5,5-dimethyl-2-(oxan-4-ylamino)-N-[[4-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(2,2,2-trifluoro-1-phenylethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(2-fluorophenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(4-fluorophenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxan-3-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane?

5,5-dimethyl-2-(oxan-4-ylamino)-N-[[4-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(2,2,2-trifluoro-1-phenylethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(2-fluorophenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(4-fluorophenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxan-3-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane has a molecular weight of 2143.48 g/mol, XLogP of 17.19, 21 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5-dimethyl-2-(oxan-4-ylamino)-N-[[4-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-2-(oxan-4-ylamino)-N-(2,2,2-trifluoro-1-phenylethyl)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(2-fluorophenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(4-fluorophenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[(1S)-2-hydroxy-1-phenylethyl]-5,5-dimethyl-2-(oxan-3-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;sulfane is sourced from PubChem (CID 162015893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).