N-butyl-2-methyl-5-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine;5-[(5,6-dimethoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(3-fluoro-2-pyridinyl)methyl]-2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;N-(2-methoxyethyl)-2-methyl-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-amine;N-(2-methoxyethyl)-2-methyl-5-(pyridin-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-amine;5-[(6-methoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine

C106H116F4N34O9 — CID 159584808

About N-butyl-2-methyl-5-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine;5-[(5,6-dimethoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(3-fluoro-2-pyridinyl)methyl]-2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;N-(2-methoxyethyl)-2-methyl-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-amine;N-(2-methoxyethyl)-2-methyl-5-(pyridin-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-amine;5-[(6-methoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine

N-butyl-2-methyl-5-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine;5-[(5,6-dimethoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(3-fluoro-2-pyridinyl)methyl]-2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;N-(2-methoxyethyl)-2-methyl-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-amine;N-(2-methoxyethyl)-2-methyl-5-(pyridin-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-amine;5-[(6-methoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine (PubChem CID 159584808) has the molecular formula C106H116F4N34O9 and a molecular weight of 2086.31 g/mol. Its IUPAC name is N-butyl-2-methyl-5-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine;5-[(5,6-dimethoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(3-fluoro-2-pyridinyl)methyl]-2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;N-(2-methoxyethyl)-2-methyl-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-amine;N-(2-methoxyethyl)-2-methyl-5-(pyridin-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-amine;5-[(6-methoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: N-butyl-2-methyl-5-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine;5-[(5,6-dimethoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(3-fluoro-2-pyridinyl)methyl]-2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;N-(2-methoxyethyl)-2-methyl-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-amine;N-(2-methoxyethyl)-2-methyl-5-(pyridin-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-amine;5-[(6-methoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine
• PubChem CID: 159584808
• Molecular Formula: C106H116F4N34O9
• Molecular Weight: 2086.31 g/mol
• Exact Mass: 2084.96
• IUPAC Name: N-butyl-2-methyl-5-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine;5-[(5,6-dimethoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(3-fluoro-2-pyridinyl)methyl]-2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;N-(2-methoxyethyl)-2-methyl-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-amine;N-(2-methoxyethyl)-2-methyl-5-(pyridin-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-amine;5-[(6-methoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine
• SMILES: CCCCNc1nc(C)nc2ccn(Cc3ccccc3OC(F)(F)F)c12.COCCNc1nc(C)nc2ccn(Cc3ccccn3)c12.COCCNc1nc(C)nc2ccn(Cc3ccncc3)c12.COc1ccc(Cn2ccc3nc(N)nc(NCc4cc(C)on4)c32)nc1OC.COc1cccc(Cn2ccc3nc(N)nc(NCc4cc(C)on4)c32)n1.Cc1nc(NCc2cc(C)on2)c2c(ccn2Cc2ncccc2F)n1
• InChI: InChI=1S/C19H21F3N4O.C19H21N7O3.C18H17FN6O.C18H19N7O2.2C16H19N5O/c1-3-4-10-23-18-17-15(24-13(2)25-18)9-11-26(17)12-14-7-5-6-8-16(14)27-19(20,21)22;1-11-8-13(25-29-11)9-21-17-16-14(23-19(20)24-17)6-7-26(16)10-12-4-5-15(27-2)18(22-12)28-3;1-11-8-13(24-26-11)9-21-18-17-15(22-12(2)23-18)5-7-25(17)10-16-14(19)4-3-6-20-16;1-11-8-13(24-27-11)9-20-17-16-14(22-18(19)23-17)6-7-25(16)10-12-4-3-5-15(21-12)26-2;1-12-19-14-5-9-21(11-13-3-6-17-7-4-13)15(14)16(20-12)18-8-10-22-2;1-12-19-14-6-9-21(11-13-5-3-4-7-17-13)15(14)16(20-12)18-8-10-22-2/h5-9,11H,3-4,10,12H2,1-2H3,(H,23,24,25);4-8H,9-10H2,1-3H3,(H3,20,21,23,24);3-8H,9-10H2,1-2H3,(H,21,22,23);3-8H,9-10H2,1-2H3,(H3,19,20,22,23);2*3-7,9H,8,10-11H2,1-2H3,(H,18,19,20)
• InChIKey: MJMBPPVVTHJERR-UHFFFAOYSA-N
• XLogP: 17.37
• TPSA: 506.40 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 43
• Rotatable Bonds: 37
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2086.31
LogP ≤ 5	17.37
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-methyl-5-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine;5-[(5,6-dimethoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(3-fluoro-2-pyridinyl)methyl]-2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;N-(2-methoxyethyl)-2-methyl-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-amine;N-(2-methoxyethyl)-2-methyl-5-(pyridin-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-amine;5-[(6-methoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine?

The IUPAC name of N-butyl-2-methyl-5-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine;5-[(5,6-dimethoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(3-fluoro-2-pyridinyl)methyl]-2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;N-(2-methoxyethyl)-2-methyl-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-amine;N-(2-methoxyethyl)-2-methyl-5-(pyridin-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-amine;5-[(6-methoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine (CID 159584808) is N-butyl-2-methyl-5-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine;5-[(5,6-dimethoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(3-fluoro-2-pyridinyl)methyl]-2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;N-(2-methoxyethyl)-2-methyl-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-amine;N-(2-methoxyethyl)-2-methyl-5-(pyridin-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-amine;5-[(6-methoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine.

What is the SMILES notation for N-butyl-2-methyl-5-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine;5-[(5,6-dimethoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(3-fluoro-2-pyridinyl)methyl]-2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;N-(2-methoxyethyl)-2-methyl-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-amine;N-(2-methoxyethyl)-2-methyl-5-(pyridin-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-amine;5-[(6-methoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine?

The canonical SMILES for N-butyl-2-methyl-5-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine;5-[(5,6-dimethoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(3-fluoro-2-pyridinyl)methyl]-2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;N-(2-methoxyethyl)-2-methyl-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-amine;N-(2-methoxyethyl)-2-methyl-5-(pyridin-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-amine;5-[(6-methoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine is CCCCNc1nc(C)nc2ccn(Cc3ccccc3OC(F)(F)F)c12.COCCNc1nc(C)nc2ccn(Cc3ccccn3)c12.COCCNc1nc(C)nc2ccn(Cc3ccncc3)c12.COc1ccc(Cn2ccc3nc(N)nc(NCc4cc(C)on4)c32)nc1OC.COc1cccc(Cn2ccc3nc(N)nc(NCc4cc(C)on4)c32)n1.Cc1nc(NCc2cc(C)on2)c2c(ccn2Cc2ncccc2F)n1.

What is the InChIKey of N-butyl-2-methyl-5-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine;5-[(5,6-dimethoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(3-fluoro-2-pyridinyl)methyl]-2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;N-(2-methoxyethyl)-2-methyl-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-amine;N-(2-methoxyethyl)-2-methyl-5-(pyridin-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-amine;5-[(6-methoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine?

The InChIKey is MJMBPPVVTHJERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O.C19H21N7O3.C18H17FN6O.C18H19N7O2.2C16H19N5O/c1-3-4-10-23-18-17-15(24-13(2)25-18)9-11-26(17)12-14-7-5-6-8-16(14)27-19(20,21)22;1-11-8-13(25-29-11)9-21-17-16-14(23-19(20)24-17)6-7-26(16)10-12-4-5-15(27-2)18(22-12)28-3;1-11-8-13(24-26-11)9-21-18-17-15(22-12(2)23-18)5-7-25(17)10-16-14(19)4-3-6-20-16;1-11-8-13(24-27-11)9-20-17-16-14(22-18(19)23-17)6-7-25(16)10-12-4-3-5-15(21-12)26-2;1-12-19-14-5-9-21(11-13-3-6-17-7-4-13)15(14)16(20-12)18-8-10-22-2;1-12-19-14-6-9-21(11-13-5-3-4-7-17-13)15(14)16(20-12)18-8-10-22-2/h5-9,11H,3-4,10,12H2,1-2H3,(H,23,24,25);4-8H,9-10H2,1-3H3,(H3,20,21,23,24);3-8H,9-10H2,1-2H3,(H,21,22,23);3-8H,9-10H2,1-2H3,(H3,19,20,22,23);2*3-7,9H,8,10-11H2,1-2H3,(H,18,19,20).

What are the key properties of N-butyl-2-methyl-5-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine;5-[(5,6-dimethoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(3-fluoro-2-pyridinyl)methyl]-2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;N-(2-methoxyethyl)-2-methyl-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-amine;N-(2-methoxyethyl)-2-methyl-5-(pyridin-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-amine;5-[(6-methoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine?

N-butyl-2-methyl-5-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine;5-[(5,6-dimethoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(3-fluoro-2-pyridinyl)methyl]-2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;N-(2-methoxyethyl)-2-methyl-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-amine;N-(2-methoxyethyl)-2-methyl-5-(pyridin-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-amine;5-[(6-methoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 2086.31 g/mol, XLogP of 17.37, 37 rotatable bonds, 8 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-2-methyl-5-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine;5-[(5,6-dimethoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(3-fluoro-2-pyridinyl)methyl]-2-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine;N-(2-methoxyethyl)-2-methyl-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-amine;N-(2-methoxyethyl)-2-methyl-5-(pyridin-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-amine;5-[(6-methoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 159584808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).