7-benzyl-2-N-butyl-6-methylidene-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;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;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

C64H71F3N17O+ — CID 163584989

About 7-benzyl-2-N-butyl-6-methylidene-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;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;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-2-N-butyl-6-methylidene-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;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;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 163584989) has the molecular formula C64H71F3N17O+ and a molecular weight of 1151.38 g/mol. Its IUPAC name is 7-benzyl-2-N-butyl-6-methylidene-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;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;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-2-N-butyl-6-methylidene-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;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;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: 163584989
• Molecular Formula: C64H71F3N17O+
• Molecular Weight: 1151.38 g/mol
• Exact Mass: 1150.60
• IUPAC Name: 7-benzyl-2-N-butyl-6-methylidene-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;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;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)nc2N1Cc1ccccc1.C=C1Cc2c(N)nc(OCCC)nc2N1Cc1ccccc1.C=C1Cc2c(cc(C(F)(F)F)nc2N)N1Cc1ccccc1.Cc1nc2c(N)nc3ccc[n+]4c3c2n1CC4C
• InChI: InChI=1S/C18H23N5.C17H20N4O.C16H14F3N3.C13H14N5/c1-3-4-10-20-18-21-16(19)15-11-13(2)23(17(15)22-18)12-14-8-6-5-7-9-14;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/h5-9H,2-4,10-12H2,1H3,(H3,19,20,21,22);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)/q;;;+1
• InChIKey: QTVYHSVUWMFHKO-UHFFFAOYSA-N
• XLogP: 11.37
• TPSA: 234.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1151.38
LogP ≤ 5	11.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

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-2-N-butyl-6-methylidene-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;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;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-2-N-butyl-6-methylidene-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;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;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 163584989) is 7-benzyl-2-N-butyl-6-methylidene-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;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;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-2-N-butyl-6-methylidene-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;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;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-2-N-butyl-6-methylidene-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;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;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)nc2N1Cc1ccccc1.C=C1Cc2c(N)nc(OCCC)nc2N1Cc1ccccc1.C=C1Cc2c(cc(C(F)(F)F)nc2N)N1Cc1ccccc1.Cc1nc2c(N)nc3ccc[n+]4c3c2n1CC4C.

What is the InChIKey of 7-benzyl-2-N-butyl-6-methylidene-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;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;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 QTVYHSVUWMFHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5.C17H20N4O.C16H14F3N3.C13H14N5/c1-3-4-10-20-18-21-16(19)15-11-13(2)23(17(15)22-18)12-14-8-6-5-7-9-14;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/h5-9H,2-4,10-12H2,1H3,(H3,19,20,21,22);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)/q;;;+1.

What are the key properties of 7-benzyl-2-N-butyl-6-methylidene-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;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;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-2-N-butyl-6-methylidene-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;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;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 1151.38 g/mol, XLogP of 11.37, 13 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 7-benzyl-2-N-butyl-6-methylidene-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;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;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 163584989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).