N-benzyl-N,5,5-trimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(4-methylphenyl)methyl]-2-(oxan-4-ylamino)-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-[(4-ethynylphenyl)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

C134H171F5N30O13S — CID 158058737

About N-benzyl-N,5,5-trimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(4-methylphenyl)methyl]-2-(oxan-4-ylamino)-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-[(4-ethynylphenyl)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

N-benzyl-N,5,5-trimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(4-methylphenyl)methyl]-2-(oxan-4-ylamino)-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-[(4-ethynylphenyl)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 158058737) has the molecular formula C134H171F5N30O13S and a molecular weight of 2537.10 g/mol. Its IUPAC name is N-benzyl-N,5,5-trimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(4-methylphenyl)methyl]-2-(oxan-4-ylamino)-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-[(4-ethynylphenyl)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: N-benzyl-N,5,5-trimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(4-methylphenyl)methyl]-2-(oxan-4-ylamino)-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-[(4-ethynylphenyl)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: 158058737
• Molecular Formula: C134H171F5N30O13S
• Molecular Weight: 2537.10 g/mol
• Exact Mass: 2535.33
• IUPAC Name: N-benzyl-N,5,5-trimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(4-methylphenyl)methyl]-2-(oxan-4-ylamino)-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-[(4-ethynylphenyl)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: C#Cc1ccc(CNC(=O)N2Cc3nc(NC4CCOCC4)ncc3C2(C)C)cc1.CC(F)(F)c1ccc(CNC(=O)N2Cc3nc(NC4CCOCC4)ncc3C2(C)C)cc1.CC1(C)c2cnc(NC3CCCOC3)nc2CN1C(=O)N[C@H](CO)c1ccccc1.CC1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)NC(c1ccccc1)C(F)(F)F.CN(Cc1ccccc1)C(=O)N1Cc2nc(NC3CCOCC3)ncc2C1(C)C.Cc1ccc(CNC(=O)N2Cc3nc(NC4CCOCC4)ncc3C2(C)C)cc1.S
• InChI: InChI=1S/C23H29F2N5O2.C23H27N5O2.C22H26F3N5O2.C22H29N5O3.2C22H29N5O2.H2S/c1-22(2)18-13-26-20(28-17-8-10-32-11-9-17)29-19(18)14-30(22)21(31)27-12-15-4-6-16(7-5-15)23(3,24)25;1-4-16-5-7-17(8-6-16)13-25-22(29)28-15-20-19(23(28,2)3)14-24-21(27-20)26-18-9-11-30-12-10-18;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;1-15-4-6-16(7-5-15)12-24-21(28)27-14-19-18(22(27,2)3)13-23-20(26-19)25-17-8-10-29-11-9-17;1-22(2)18-13-23-20(24-17-9-11-29-12-10-17)25-19(18)15-27(22)21(28)26(3)14-16-7-5-4-6-8-16;/h4-7,13,17H,8-12,14H2,1-3H3,(H,27,31)(H,26,28,29);1,5-8,14,18H,9-13,15H2,2-3H3,(H,25,29)(H,24,26,27);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);4-7,13,17H,8-12,14H2,1-3H3,(H,24,28)(H,23,25,26);4-8,13,17H,9-12,14-15H2,1-3H3,(H,23,24,25);1H2/t;;;16?,19-;;;/m...1.../s1
• InChIKey: FKJPZLXIXALQNE-KVZXORSJSA-N
• XLogP: 20.66
• TPSA: 487.72 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 31
• Rotatable Bonds: 26
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2537.10
LogP ≤ 5	20.66
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N,5,5-trimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(4-methylphenyl)methyl]-2-(oxan-4-ylamino)-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-[(4-ethynylphenyl)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 N-benzyl-N,5,5-trimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(4-methylphenyl)methyl]-2-(oxan-4-ylamino)-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-[(4-ethynylphenyl)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 158058737) is N-benzyl-N,5,5-trimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(4-methylphenyl)methyl]-2-(oxan-4-ylamino)-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-[(4-ethynylphenyl)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 N-benzyl-N,5,5-trimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(4-methylphenyl)methyl]-2-(oxan-4-ylamino)-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-[(4-ethynylphenyl)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 N-benzyl-N,5,5-trimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(4-methylphenyl)methyl]-2-(oxan-4-ylamino)-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-[(4-ethynylphenyl)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 C#Cc1ccc(CNC(=O)N2Cc3nc(NC4CCOCC4)ncc3C2(C)C)cc1.CC(F)(F)c1ccc(CNC(=O)N2Cc3nc(NC4CCOCC4)ncc3C2(C)C)cc1.CC1(C)c2cnc(NC3CCCOC3)nc2CN1C(=O)N[C@H](CO)c1ccccc1.CC1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)NC(c1ccccc1)C(F)(F)F.CN(Cc1ccccc1)C(=O)N1Cc2nc(NC3CCOCC3)ncc2C1(C)C.Cc1ccc(CNC(=O)N2Cc3nc(NC4CCOCC4)ncc3C2(C)C)cc1.S.

What is the InChIKey of N-benzyl-N,5,5-trimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(4-methylphenyl)methyl]-2-(oxan-4-ylamino)-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-[(4-ethynylphenyl)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 FKJPZLXIXALQNE-KVZXORSJSA-N. The full InChI is InChI=1S/C23H29F2N5O2.C23H27N5O2.C22H26F3N5O2.C22H29N5O3.2C22H29N5O2.H2S/c1-22(2)18-13-26-20(28-17-8-10-32-11-9-17)29-19(18)14-30(22)21(31)27-12-15-4-6-16(7-5-15)23(3,24)25;1-4-16-5-7-17(8-6-16)13-25-22(29)28-15-20-19(23(28,2)3)14-24-21(27-20)26-18-9-11-30-12-10-18;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;1-15-4-6-16(7-5-15)12-24-21(28)27-14-19-18(22(27,2)3)13-23-20(26-19)25-17-8-10-29-11-9-17;1-22(2)18-13-23-20(24-17-9-11-29-12-10-17)25-19(18)15-27(22)21(28)26(3)14-16-7-5-4-6-8-16;/h4-7,13,17H,8-12,14H2,1-3H3,(H,27,31)(H,26,28,29);1,5-8,14,18H,9-13,15H2,2-3H3,(H,25,29)(H,24,26,27);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);4-7,13,17H,8-12,14H2,1-3H3,(H,24,28)(H,23,25,26);4-8,13,17H,9-12,14-15H2,1-3H3,(H,23,24,25);1H2/t;;;16?,19-;;;/m...1.../s1.

What are the key properties of N-benzyl-N,5,5-trimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(4-methylphenyl)methyl]-2-(oxan-4-ylamino)-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-[(4-ethynylphenyl)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?

N-benzyl-N,5,5-trimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(4-methylphenyl)methyl]-2-(oxan-4-ylamino)-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-[(4-ethynylphenyl)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 2537.10 g/mol, XLogP of 20.66, 26 rotatable bonds, 12 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N,5,5-trimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;N-[[4-(1,1-difluoroethyl)phenyl]methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide;5,5-dimethyl-N-[(4-methylphenyl)methyl]-2-(oxan-4-ylamino)-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-[(4-ethynylphenyl)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 158058737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).