7-benzyl-6-methylidene-2-propoxy-5H-pyrrolo[2,3-d]pyrimidin-4-amine;1-benzyl-2-methylidene-6-(trifluoromethyl)-3H-pyrrolo[3,2-c]pyridin-4-amine;2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-diamine;2-N-butyl-6-methylidene-7-[(6-methyl-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-butyl-7H-purine-2,6-diamine;3,13-dimethyl-1,9,12-triaza-4-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-4,6,8(15),9,11(14),12-hexaen-10-amine

C91H110F3N30O+ — CID 159166076

About 7-benzyl-6-methylidene-2-propoxy-5H-pyrrolo[2,3-d]pyrimidin-4-amine;1-benzyl-2-methylidene-6-(trifluoromethyl)-3H-pyrrolo[3,2-c]pyridin-4-amine;2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-diamine;2-N-butyl-6-methylidene-7-[(6-methyl-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-butyl-7H-purine-2,6-diamine;3,13-dimethyl-1,9,12-triaza-4-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-4,6,8(15),9,11(14),12-hexaen-10-amine

7-benzyl-6-methylidene-2-propoxy-5H-pyrrolo[2,3-d]pyrimidin-4-amine;1-benzyl-2-methylidene-6-(trifluoromethyl)-3H-pyrrolo[3,2-c]pyridin-4-amine;2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-diamine;2-N-butyl-6-methylidene-7-[(6-methyl-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-butyl-7H-purine-2,6-diamine;3,13-dimethyl-1,9,12-triaza-4-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-4,6,8(15),9,11(14),12-hexaen-10-amine (PubChem CID 159166076) has the molecular formula C91H110F3N30O+ and a molecular weight of 1697.08 g/mol. Its IUPAC name is 7-benzyl-6-methylidene-2-propoxy-5H-pyrrolo[2,3-d]pyrimidin-4-amine;1-benzyl-2-methylidene-6-(trifluoromethyl)-3H-pyrrolo[3,2-c]pyridin-4-amine;2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-diamine;2-N-butyl-6-methylidene-7-[(6-methyl-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-butyl-7H-purine-2,6-diamine;3,13-dimethyl-1,9,12-triaza-4-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-4,6,8(15),9,11(14),12-hexaen-10-amine.

Molecular Properties

• Compound Name: 7-benzyl-6-methylidene-2-propoxy-5H-pyrrolo[2,3-d]pyrimidin-4-amine;1-benzyl-2-methylidene-6-(trifluoromethyl)-3H-pyrrolo[3,2-c]pyridin-4-amine;2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-diamine;2-N-butyl-6-methylidene-7-[(6-methyl-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-butyl-7H-purine-2,6-diamine;3,13-dimethyl-1,9,12-triaza-4-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-4,6,8(15),9,11(14),12-hexaen-10-amine
• PubChem CID: 159166076
• Molecular Formula: C91H110F3N30O+
• Molecular Weight: 1697.08 g/mol
• Exact Mass: 1695.94
• IUPAC Name: 7-benzyl-6-methylidene-2-propoxy-5H-pyrrolo[2,3-d]pyrimidin-4-amine;1-benzyl-2-methylidene-6-(trifluoromethyl)-3H-pyrrolo[3,2-c]pyridin-4-amine;2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-diamine;2-N-butyl-6-methylidene-7-[(6-methyl-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-butyl-7H-purine-2,6-diamine;3,13-dimethyl-1,9,12-triaza-4-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-4,6,8(15),9,11(14),12-hexaen-10-amine
• SMILES: C=C1Cc2c(N)nc(NCCCC)nc2N1Cc1ccc(C)nc1.C=C1Cc2c(N)nc(OCCC)nc2N1Cc1ccccc1.C=C1Cc2c(cc(C(F)(F)F)nc2N)N1Cc1ccccc1.CCCCNc1nc(N)c2[nH]cnc2n1.CCCCNc1nc(N)c2ncn(Cc3ccc(CC)cc3)c2n1.Cc1nc2c(N)nc3ccc[n+]4c3c2n1CC4C
• InChI: InChI=1S/2C18H24N6.C17H20N4O.C16H14F3N3.C13H14N5.C9H14N6/c1-4-5-8-20-18-22-16(19)15-9-13(3)24(17(15)23-18)11-14-7-6-12(2)21-10-14;1-3-5-10-20-18-22-16(19)15-17(23-18)24(12-21-15)11-14-8-6-13(4-2)7-9-14;1-3-9-22-17-19-15(18)14-10-12(2)21(16(14)20-17)11-13-7-5-4-6-8-13;1-10-7-12-13(8-14(16(17,18)19)21-15(12)20)22(10)9-11-5-3-2-4-6-11;1-7-6-18-8(2)15-10-12(18)11-9(16-13(10)14)4-3-5-17(7)11;1-2-3-4-11-9-14-7(10)6-8(15-9)13-5-12-6/h6-7,10H,3-5,8-9,11H2,1-2H3,(H3,19,20,22,23);6-9,12H,3-5,10-11H2,1-2H3,(H3,19,20,22,23);4-8H,2-3,9-11H2,1H3,(H2,18,19,20);2-6,8H,1,7,9H2,(H2,20,21);3-5,7H,6H2,1-2H3,(H2,14,16);5H,2-4H2,1H3,(H4,10,11,12,13,14,15)/q;;;;+1
• InChIKey: OXMFMACFEFKISP-UHFFFAOYSA-N
• XLogP: 15.45
• TPSA: 421.15 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 29
• Rotatable Bonds: 24
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1697.08
LogP ≤ 5	15.45
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-6-methylidene-2-propoxy-5H-pyrrolo[2,3-d]pyrimidin-4-amine;1-benzyl-2-methylidene-6-(trifluoromethyl)-3H-pyrrolo[3,2-c]pyridin-4-amine;2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-diamine;2-N-butyl-6-methylidene-7-[(6-methyl-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-butyl-7H-purine-2,6-diamine;3,13-dimethyl-1,9,12-triaza-4-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-4,6,8(15),9,11(14),12-hexaen-10-amine?

The IUPAC name of 7-benzyl-6-methylidene-2-propoxy-5H-pyrrolo[2,3-d]pyrimidin-4-amine;1-benzyl-2-methylidene-6-(trifluoromethyl)-3H-pyrrolo[3,2-c]pyridin-4-amine;2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-diamine;2-N-butyl-6-methylidene-7-[(6-methyl-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-butyl-7H-purine-2,6-diamine;3,13-dimethyl-1,9,12-triaza-4-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-4,6,8(15),9,11(14),12-hexaen-10-amine (CID 159166076) is 7-benzyl-6-methylidene-2-propoxy-5H-pyrrolo[2,3-d]pyrimidin-4-amine;1-benzyl-2-methylidene-6-(trifluoromethyl)-3H-pyrrolo[3,2-c]pyridin-4-amine;2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-diamine;2-N-butyl-6-methylidene-7-[(6-methyl-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-butyl-7H-purine-2,6-diamine;3,13-dimethyl-1,9,12-triaza-4-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-4,6,8(15),9,11(14),12-hexaen-10-amine.

What is the SMILES notation for 7-benzyl-6-methylidene-2-propoxy-5H-pyrrolo[2,3-d]pyrimidin-4-amine;1-benzyl-2-methylidene-6-(trifluoromethyl)-3H-pyrrolo[3,2-c]pyridin-4-amine;2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-diamine;2-N-butyl-6-methylidene-7-[(6-methyl-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-butyl-7H-purine-2,6-diamine;3,13-dimethyl-1,9,12-triaza-4-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-4,6,8(15),9,11(14),12-hexaen-10-amine?

The canonical SMILES for 7-benzyl-6-methylidene-2-propoxy-5H-pyrrolo[2,3-d]pyrimidin-4-amine;1-benzyl-2-methylidene-6-(trifluoromethyl)-3H-pyrrolo[3,2-c]pyridin-4-amine;2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-diamine;2-N-butyl-6-methylidene-7-[(6-methyl-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-butyl-7H-purine-2,6-diamine;3,13-dimethyl-1,9,12-triaza-4-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-4,6,8(15),9,11(14),12-hexaen-10-amine is C=C1Cc2c(N)nc(NCCCC)nc2N1Cc1ccc(C)nc1.C=C1Cc2c(N)nc(OCCC)nc2N1Cc1ccccc1.C=C1Cc2c(cc(C(F)(F)F)nc2N)N1Cc1ccccc1.CCCCNc1nc(N)c2[nH]cnc2n1.CCCCNc1nc(N)c2ncn(Cc3ccc(CC)cc3)c2n1.Cc1nc2c(N)nc3ccc[n+]4c3c2n1CC4C.

What is the InChIKey of 7-benzyl-6-methylidene-2-propoxy-5H-pyrrolo[2,3-d]pyrimidin-4-amine;1-benzyl-2-methylidene-6-(trifluoromethyl)-3H-pyrrolo[3,2-c]pyridin-4-amine;2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-diamine;2-N-butyl-6-methylidene-7-[(6-methyl-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-butyl-7H-purine-2,6-diamine;3,13-dimethyl-1,9,12-triaza-4-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-4,6,8(15),9,11(14),12-hexaen-10-amine?

The InChIKey is OXMFMACFEFKISP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H24N6.C17H20N4O.C16H14F3N3.C13H14N5.C9H14N6/c1-4-5-8-20-18-22-16(19)15-9-13(3)24(17(15)23-18)11-14-7-6-12(2)21-10-14;1-3-5-10-20-18-22-16(19)15-17(23-18)24(12-21-15)11-14-8-6-13(4-2)7-9-14;1-3-9-22-17-19-15(18)14-10-12(2)21(16(14)20-17)11-13-7-5-4-6-8-13;1-10-7-12-13(8-14(16(17,18)19)21-15(12)20)22(10)9-11-5-3-2-4-6-11;1-7-6-18-8(2)15-10-12(18)11-9(16-13(10)14)4-3-5-17(7)11;1-2-3-4-11-9-14-7(10)6-8(15-9)13-5-12-6/h6-7,10H,3-5,8-9,11H2,1-2H3,(H3,19,20,22,23);6-9,12H,3-5,10-11H2,1-2H3,(H3,19,20,22,23);4-8H,2-3,9-11H2,1H3,(H2,18,19,20);2-6,8H,1,7,9H2,(H2,20,21);3-5,7H,6H2,1-2H3,(H2,14,16);5H,2-4H2,1H3,(H4,10,11,12,13,14,15)/q;;;;+1;.

What are the key properties of 7-benzyl-6-methylidene-2-propoxy-5H-pyrrolo[2,3-d]pyrimidin-4-amine;1-benzyl-2-methylidene-6-(trifluoromethyl)-3H-pyrrolo[3,2-c]pyridin-4-amine;2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-diamine;2-N-butyl-6-methylidene-7-[(6-methyl-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-butyl-7H-purine-2,6-diamine;3,13-dimethyl-1,9,12-triaza-4-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-4,6,8(15),9,11(14),12-hexaen-10-amine?

7-benzyl-6-methylidene-2-propoxy-5H-pyrrolo[2,3-d]pyrimidin-4-amine;1-benzyl-2-methylidene-6-(trifluoromethyl)-3H-pyrrolo[3,2-c]pyridin-4-amine;2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-diamine;2-N-butyl-6-methylidene-7-[(6-methyl-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-butyl-7H-purine-2,6-diamine;3,13-dimethyl-1,9,12-triaza-4-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-4,6,8(15),9,11(14),12-hexaen-10-amine has a molecular weight of 1697.08 g/mol, XLogP of 15.45, 24 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 7-benzyl-6-methylidene-2-propoxy-5H-pyrrolo[2,3-d]pyrimidin-4-amine;1-benzyl-2-methylidene-6-(trifluoromethyl)-3H-pyrrolo[3,2-c]pyridin-4-amine;2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-diamine;2-N-butyl-6-methylidene-7-[(6-methyl-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;2-N-butyl-7H-purine-2,6-diamine;3,13-dimethyl-1,9,12-triaza-4-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-4,6,8(15),9,11(14),12-hexaen-10-amine is sourced from PubChem (CID 159166076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).