7-benzyl-6-methylidene-2-propoxy-5H-pyrrolo[2,3-d]pyrimidin-4-amine;7-benzyl-6-methylidene-2-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyrimidin-4-amine;8-bromo-2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-diamine;2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-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

C90H108BrF3N31O+ — CID 158354929

IUPAC7-benzyl-6-methylidene-2-propoxy-5H-pyrrolo[2,3-d]pyrimidin-4-amine;7-benzyl-6-methylidene-2-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyrimidin-4-amine;8-bromo-2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-diamine;2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-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
SMILESC=C1Cc2c(N)nc(C(F)(F)F)nc2N1Cc1ccccc1.C=C1Cc2c(N)nc(OCCC)nc2N1Cc1ccccc1.CCCCNc1nc(N)c2[nH]cnc2n1.CCCCNc1nc(N)c2nc(Br)n(Cc3ccc(CC)cc3)c2n1.CCCCNc1nc(N)c2ncn(Cc3ccc(CC)cc3)c2n1.Cc1nc2c(N)nc3ccc[n+]4c3c2n1CC4C
InChIInChI=1S/C18H23BrN6.C18H24N6.C17H20N4O.C15H13F3N4.C13H14N5.C9H14N6/c1-3-5-10-21-18-23-15(20)14-16(24-18)25(17(19)22-14)11-13-8-6-12(4-2)7-9-13;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;1-9-7-11-12(19)20-14(15(16,17)18)21-13(11)22(9)8-10-5-3-2-4-6-10;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/h6-9H,3-5,10-11H2,1-2H3,(H3,20,21,23,24);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);2-6H,1,7-8H2,(H2,19,20,21);3-5,7H,6H2,1-2H3,(H2,14,16);5H,2-4H2,1H3,(H4,10,11,12,13,14,15)/q;;;;+1;
InChIKeyJBNCQMKVPXNWOT-UHFFFAOYSA-N
MW1776.97 g/mol
LogP15.79
Rot. Bonds25

About 7-benzyl-6-methylidene-2-propoxy-5H-pyrrolo[2,3-d]pyrimidin-4-amine;7-benzyl-6-methylidene-2-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyrimidin-4-amine;8-bromo-2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-diamine;2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-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;7-benzyl-6-methylidene-2-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyrimidin-4-amine;8-bromo-2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-diamine;2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-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 158354929) has the molecular formula C90H108BrF3N31O+ and a molecular weight of 1776.97 g/mol. Its IUPAC name is 7-benzyl-6-methylidene-2-propoxy-5H-pyrrolo[2,3-d]pyrimidin-4-amine;7-benzyl-6-methylidene-2-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyrimidin-4-amine;8-bromo-2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-diamine;2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-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 Name7-benzyl-6-methylidene-2-propoxy-5H-pyrrolo[2,3-d]pyrimidin-4-amine;7-benzyl-6-methylidene-2-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyrimidin-4-amine;8-bromo-2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-diamine;2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-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 CID158354929
Molecular FormulaC90H108BrF3N31O+
Molecular Weight1776.97 g/mol
Exact Mass1774.85
IUPAC Name7-benzyl-6-methylidene-2-propoxy-5H-pyrrolo[2,3-d]pyrimidin-4-amine;7-benzyl-6-methylidene-2-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyrimidin-4-amine;8-bromo-2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-diamine;2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-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
SMILESC=C1Cc2c(N)nc(C(F)(F)F)nc2N1Cc1ccccc1.C=C1Cc2c(N)nc(OCCC)nc2N1Cc1ccccc1.CCCCNc1nc(N)c2[nH]cnc2n1.CCCCNc1nc(N)c2nc(Br)n(Cc3ccc(CC)cc3)c2n1.CCCCNc1nc(N)c2ncn(Cc3ccc(CC)cc3)c2n1.Cc1nc2c(N)nc3ccc[n+]4c3c2n1CC4C
InChIInChI=1S/C18H23BrN6.C18H24N6.C17H20N4O.C15H13F3N4.C13H14N5.C9H14N6/c1-3-5-10-21-18-23-15(20)14-16(24-18)25(17(19)22-14)11-13-8-6-12(4-2)7-9-13;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;1-9-7-11-12(19)20-14(15(16,17)18)21-13(11)22(9)8-10-5-3-2-4-6-10;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/h6-9H,3-5,10-11H2,1-2H3,(H3,20,21,23,24);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);2-6H,1,7-8H2,(H2,19,20,21);3-5,7H,6H2,1-2H3,(H2,14,16);5H,2-4H2,1H3,(H4,10,11,12,13,14,15)/q;;;;+1;
InChIKeyJBNCQMKVPXNWOT-UHFFFAOYSA-N
XLogP15.79
TPSA435.73 Ų
H-Bond Donors10
H-Bond Acceptors30
Rotatable Bonds25
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001776.97
LogP ≤ 515.79
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze 7-benzyl-6-methylidene-2-propoxy-5H-pyrrolo[2,3-d]pyrimidin-4-amine;7-benzyl-6-methylidene-2-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyrimidin-4-amine;8-bromo-2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-diamine;2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-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 with MolForge

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Related Compounds

4-[5-[4-[4-[5-[4-(difluoromethyl)phenyl]-4-methyl-1H-imidazol-2-yl]-4-methyl-1-piperidyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridyl]morpholine
CID 118356314
5-[2,5-bis[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrrol-1-yl]-2-(4,4-difluoropiperidin-1-yl)pyridine
CID 67237003
5-[2,5-bis[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]pyrrol-1-yl]-2-(4,4-difluoropiperidin-1-yl)pyridine
CID 67237004
1-[1-[[9-ethyl-2-(5-fluoroindol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-4-[[[1-[[2-(1H-indol-3-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-methylamino]methyl]pyrrolidin-2-one
CID 90775981
bis[2-[4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]pyrrolidin-1-yl]methanone
CID 123520442
4-(3a,4,6,6a-tetrahydro-3H-pyrrolo[2,3-c]pyrrol-5-yl)-2-[[7-[[[4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-fluoro-2-(1,5-naphthyridin-3-ylmethyl)-9H-pyrimido[4,5-b]indol-8-yl]amino]methyl]-1,5-naphthyridin-3-yl]methyl]-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine
CID 123788773
2-[4-[3-[[2-[3-[3-[(6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]phenyl]-9H-purin-6-yl]amino]phenyl]-6-(trifluoromethyl)-2-pyridinyl]-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine
CID 155249069
2-[4-[3-[(2-phenyl-9H-purin-6-yl)amino]phenyl]-6-(trifluoromethyl)-2-pyridinyl]-9-propan-2-yl-N-[2-(trifluoromethyl)-4-pyridinyl]purin-6-amine
CID 155249098
4-[(4R,5R,7R)-5-[[[4-[(1S,4R,5R,7R)-5-amino-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-(pyridin-3-ylamino)-9H-pyrimido[4,5-b]indol-8-yl]amino]methylamino]-7-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-8-N-methyl-2-N-pyrido[2,3-b]pyrazin-7-yl-9H-pyrimido[4,5-b]indole-2,8-diamine
CID 155392416
3-[2-phenyl-2-(7H-purin-6-ylamino)cyclopropyl]-N-[1-phenyl-2-[4-[[(1R)-1-pyrimidin-5-ylethyl]amino]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]ethyl]-7H-purin-3-ium-6-amine
CID 155706511
2-[[(1R)-1-[4-(4-benzylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[4-(1,4-diazepan-1-yl)phenyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-(dimethylamino)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2R)-1-morpholin-4-ylpropan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 157080772
3,7-bis(3-methyl-4-phenylphenyl)imidazo[4,5-b]pyridine;2-tert-butyl-3,7-bis[4-phenyl-3-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridine;N,N-dimethyl-3,7-bis(3-methyl-4-phenylphenyl)imidazo[4,5-b]pyridin-2-amine;N,N-dimethyl-3,7-bis(4-phenylphenyl)imidazo[4,5-b]pyridin-2-amine;N,N-dimethyl-3,7-bis[4-phenyl-3-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-2-amine;2-methoxy-3,7-bis(4-phenylphenyl)imidazo[4,5-b]pyridine
CID 157116100

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-6-methylidene-2-propoxy-5H-pyrrolo[2,3-d]pyrimidin-4-amine;7-benzyl-6-methylidene-2-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyrimidin-4-amine;8-bromo-2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-diamine;2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-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;7-benzyl-6-methylidene-2-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyrimidin-4-amine;8-bromo-2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-diamine;2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-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 158354929) is 7-benzyl-6-methylidene-2-propoxy-5H-pyrrolo[2,3-d]pyrimidin-4-amine;7-benzyl-6-methylidene-2-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyrimidin-4-amine;8-bromo-2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-diamine;2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-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;7-benzyl-6-methylidene-2-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyrimidin-4-amine;8-bromo-2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-diamine;2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-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;7-benzyl-6-methylidene-2-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyrimidin-4-amine;8-bromo-2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-diamine;2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-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(C(F)(F)F)nc2N1Cc1ccccc1.C=C1Cc2c(N)nc(OCCC)nc2N1Cc1ccccc1.CCCCNc1nc(N)c2[nH]cnc2n1.CCCCNc1nc(N)c2nc(Br)n(Cc3ccc(CC)cc3)c2n1.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;7-benzyl-6-methylidene-2-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyrimidin-4-amine;8-bromo-2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-diamine;2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-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 JBNCQMKVPXNWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN6.C18H24N6.C17H20N4O.C15H13F3N4.C13H14N5.C9H14N6/c1-3-5-10-21-18-23-15(20)14-16(24-18)25(17(19)22-14)11-13-8-6-12(4-2)7-9-13;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;1-9-7-11-12(19)20-14(15(16,17)18)21-13(11)22(9)8-10-5-3-2-4-6-10;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/h6-9H,3-5,10-11H2,1-2H3,(H3,20,21,23,24);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);2-6H,1,7-8H2,(H2,19,20,21);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;7-benzyl-6-methylidene-2-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyrimidin-4-amine;8-bromo-2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-diamine;2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-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;7-benzyl-6-methylidene-2-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyrimidin-4-amine;8-bromo-2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-diamine;2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-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 1776.97 g/mol, XLogP of 15.79, 25 rotatable bonds, 10 hydrogen bond donors, and 30 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;7-benzyl-6-methylidene-2-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyrimidin-4-amine;8-bromo-2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-diamine;2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-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 158354929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).