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-6-methylidene-7-[(6-methyl-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-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;2-N-pentyl-7H-purine-2,6-diamine

C74H88F3N24O+ — CID 163856394

IUPAC7-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-6-methylidene-7-[(6-methyl-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-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;2-N-pentyl-7H-purine-2,6-diamine
SMILESC=C1Cc2c(N)nc(NCCCC)nc2N1Cc1ccc(C)nc1.C=C1Cc2c(N)nc(OCCC)nc2N1Cc1ccccc1.C=C1Cc2c(cc(C(F)(F)F)nc2N)N1Cc1ccccc1.CCCCCNc1nc(N)c2[nH]cnc2n1.Cc1nc2c(N)nc3ccc[n+]4c3c2n1CC4C
InChIInChI=1S/C18H24N6.C17H20N4O.C16H14F3N3.C13H14N5.C10H16N6/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;1-3-9-22-17-19-15(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;1-2-3-4-5-12-10-15-8(11)7-9(16-10)14-6-13-7/h6-7,10H,3-5,8-9,11H2,1-2H3,(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);6H,2-5H2,1H3,(H4,11,12,13,14,15,16)/q;;;+1;
InChIKeyDNIVROBETAQPBF-UHFFFAOYSA-N
MW1386.68 g/mol
LogP12.61
Rot. Bonds18

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-6-methylidene-7-[(6-methyl-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-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;2-N-pentyl-7H-purine-2,6-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;2-N-butyl-6-methylidene-7-[(6-methyl-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-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;2-N-pentyl-7H-purine-2,6-diamine (PubChem CID 163856394) has the molecular formula C74H88F3N24O+ and a molecular weight of 1386.68 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-6-methylidene-7-[(6-methyl-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-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;2-N-pentyl-7H-purine-2,6-diamine.

Molecular Properties

Compound Name7-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-6-methylidene-7-[(6-methyl-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-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;2-N-pentyl-7H-purine-2,6-diamine
PubChem CID163856394
Molecular FormulaC74H88F3N24O+
Molecular Weight1386.68 g/mol
Exact Mass1385.75
IUPAC Name7-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-6-methylidene-7-[(6-methyl-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-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;2-N-pentyl-7H-purine-2,6-diamine
SMILESC=C1Cc2c(N)nc(NCCCC)nc2N1Cc1ccc(C)nc1.C=C1Cc2c(N)nc(OCCC)nc2N1Cc1ccccc1.C=C1Cc2c(cc(C(F)(F)F)nc2N)N1Cc1ccccc1.CCCCCNc1nc(N)c2[nH]cnc2n1.Cc1nc2c(N)nc3ccc[n+]4c3c2n1CC4C
InChIInChI=1S/C18H24N6.C17H20N4O.C16H14F3N3.C13H14N5.C10H16N6/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;1-3-9-22-17-19-15(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;1-2-3-4-5-12-10-15-8(11)7-9(16-10)14-6-13-7/h6-7,10H,3-5,8-9,11H2,1-2H3,(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);6H,2-5H2,1H3,(H4,11,12,13,14,15,16)/q;;;+1;
InChIKeyDNIVROBETAQPBF-UHFFFAOYSA-N
XLogP12.61
TPSA339.50 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds18
Heavy Atoms102
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001386.68
LogP ≤ 512.61
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

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;1-benzyl-2-methylidene-6-(trifluoromethyl)-3H-pyrrolo[3,2-c]pyridin-4-amine;2-N-butyl-6-methylidene-7-[(6-methyl-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-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;2-N-pentyl-7H-purine-2,6-diamine with MolForge

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Related Compounds

9-(3-fluorophenyl)-2-morpholin-4-yl-N-[(5-phenyl-1H-imidazol-2-yl)methyl]purin-6-amine
CID 145965218
(3S)-4-[2-(4,4-difluoropiperidin-1-yl)-8-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7H-purin-6-yl]-3-methylmorpholine
CID 68198075
4-[5-(1H-imidazo[4,5-b]pyridin-6-yl)-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-a]pyrazin-8-yl]morpholine
CID 86345985
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
US10703755, Example 122
CID 132076877
US10703755, Example 123
CID 138676796
US10703755, Example 124
CID 138700743
N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-isoquinolin-3-yl-2-morpholin-4-ylpurin-6-amine
CID 172453104
N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-quinolin-3-ylpurin-6-amine
CID 172467867
N-(1H-benzimidazol-2-ylmethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117079885
N-(1H-benzimidazol-2-ylmethyl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117086045
N-(1-benzylpiperidin-4-yl)-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117091938

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-6-methylidene-7-[(6-methyl-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-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;2-N-pentyl-7H-purine-2,6-diamine?
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-6-methylidene-7-[(6-methyl-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-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;2-N-pentyl-7H-purine-2,6-diamine (CID 163856394) 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-6-methylidene-7-[(6-methyl-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-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;2-N-pentyl-7H-purine-2,6-diamine.
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-6-methylidene-7-[(6-methyl-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-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;2-N-pentyl-7H-purine-2,6-diamine?
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-6-methylidene-7-[(6-methyl-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-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;2-N-pentyl-7H-purine-2,6-diamine is C=C1Cc2c(N)nc(NCCCC)nc2N1Cc1ccc(C)nc1.C=C1Cc2c(N)nc(OCCC)nc2N1Cc1ccccc1.C=C1Cc2c(cc(C(F)(F)F)nc2N)N1Cc1ccccc1.CCCCCNc1nc(N)c2[nH]cnc2n1.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-6-methylidene-7-[(6-methyl-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-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;2-N-pentyl-7H-purine-2,6-diamine?
The InChIKey is DNIVROBETAQPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6.C17H20N4O.C16H14F3N3.C13H14N5.C10H16N6/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;1-3-9-22-17-19-15(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;1-2-3-4-5-12-10-15-8(11)7-9(16-10)14-6-13-7/h6-7,10H,3-5,8-9,11H2,1-2H3,(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);6H,2-5H2,1H3,(H4,11,12,13,14,15,16)/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-6-methylidene-7-[(6-methyl-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-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;2-N-pentyl-7H-purine-2,6-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;2-N-butyl-6-methylidene-7-[(6-methyl-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-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;2-N-pentyl-7H-purine-2,6-diamine has a molecular weight of 1386.68 g/mol, XLogP of 12.61, 18 rotatable bonds, 8 hydrogen bond donors, and 23 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-6-methylidene-7-[(6-methyl-3-pyridinyl)methyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-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;2-N-pentyl-7H-purine-2,6-diamine is sourced from PubChem (CID 163856394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).