6-N-benzyl-9-methyl-2-N-(2-propan-2-yloxyethyl)purine-2,6-diamine;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propan-2-yloxyquinazolin-4-amine;1-(5-chloronaphthalen-1-yl)sulfonyl-4-propan-2-yl-1,4-diazepane;5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxy-N-propan-2-ylbenzamide;(3Z)-3-[[3,5-dimethyl-4-(4-methyl-3-oxopentyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;(3Z)-3-[[4-methyl-3-(4-methyl-3-oxopentyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one

C119H136Cl2FN17O14S — CID 157368834

IUPAC6-N-benzyl-9-methyl-2-N-(2-propan-2-yloxyethyl)purine-2,6-diamine;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propan-2-yloxyquinazolin-4-amine;1-(5-chloronaphthalen-1-yl)sulfonyl-4-propan-2-yl-1,4-diazepane;5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxy-N-propan-2-ylbenzamide;(3Z)-3-[[3,5-dimethyl-4-(4-methyl-3-oxopentyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;(3Z)-3-[[4-methyl-3-(4-methyl-3-oxopentyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
SMILESCC(C)N1CCCN(S(=O)(=O)c2cccc3c(Cl)cccc23)CC1.CC(C)NC(=O)c1cc(N(Cc2ccccc2O)Cc2cc(O)ccc2O)ccc1O.CC(C)OCCNc1nc(NCc2ccccc2)c2ncn(C)c2n1.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC(C)C.Cc1[nH]c(/C=C2\C(=O)Nc3ccccc32)c(C)c1CCC(=O)C(C)C.Cc1c[nH]c(/C=C2\C(=O)Nc3ccccc32)c1CCC(=O)C(C)C
InChIInChI=1S/C24H26N2O5.C21H24N2O2.C20H22N2O2.C18H17ClFN3O2.C18H23ClN2O2S.C18H24N6O/c1-15(2)25-24(31)20-12-18(7-9-23(20)30)26(13-16-5-3-4-6-21(16)28)14-17-11-19(27)8-10-22(17)29;1-12(2)20(24)10-9-15-13(3)19(22-14(15)4)11-17-16-7-5-6-8-18(16)23-21(17)25;1-12(2)19(23)9-8-14-13(3)11-21-18(14)10-16-15-6-4-5-7-17(15)22-20(16)24;1-10(2)25-17-7-12-15(8-16(17)24-3)21-9-22-18(12)23-11-4-5-14(20)13(19)6-11;1-14(2)20-10-5-11-21(13-12-20)24(22,23)18-9-4-6-15-16(18)7-3-8-17(15)19;1-13(2)25-10-9-19-18-22-16(15-17(23-18)24(3)12-21-15)20-11-14-7-5-4-6-8-14/h3-12,15,27-30H,13-14H2,1-2H3,(H,25,31);5-8,11-12,22H,9-10H2,1-4H3,(H,23,25);4-7,10-12,21H,8-9H2,1-3H3,(H,22,24);4-10H,1-3H3,(H,21,22,23);3-4,6-9,14H,5,10-13H2,1-2H3;4-8,12-13H,9-11H2,1-3H3,(H2,19,20,22,23)/b;17-11-;16-10-;;;
InChIKeyBJMXHGOIZDZOJN-LTJRIMPCSA-N
MW2150.47 g/mol
LogP23.48
Rot. Bonds33

About 6-N-benzyl-9-methyl-2-N-(2-propan-2-yloxyethyl)purine-2,6-diamine;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propan-2-yloxyquinazolin-4-amine;1-(5-chloronaphthalen-1-yl)sulfonyl-4-propan-2-yl-1,4-diazepane;5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxy-N-propan-2-ylbenzamide;(3Z)-3-[[3,5-dimethyl-4-(4-methyl-3-oxopentyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;(3Z)-3-[[4-methyl-3-(4-methyl-3-oxopentyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one

6-N-benzyl-9-methyl-2-N-(2-propan-2-yloxyethyl)purine-2,6-diamine;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propan-2-yloxyquinazolin-4-amine;1-(5-chloronaphthalen-1-yl)sulfonyl-4-propan-2-yl-1,4-diazepane;5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxy-N-propan-2-ylbenzamide;(3Z)-3-[[3,5-dimethyl-4-(4-methyl-3-oxopentyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;(3Z)-3-[[4-methyl-3-(4-methyl-3-oxopentyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one (PubChem CID 157368834) has the molecular formula C119H136Cl2FN17O14S and a molecular weight of 2150.47 g/mol. Its IUPAC name is 6-N-benzyl-9-methyl-2-N-(2-propan-2-yloxyethyl)purine-2,6-diamine;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propan-2-yloxyquinazolin-4-amine;1-(5-chloronaphthalen-1-yl)sulfonyl-4-propan-2-yl-1,4-diazepane;5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxy-N-propan-2-ylbenzamide;(3Z)-3-[[3,5-dimethyl-4-(4-methyl-3-oxopentyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;(3Z)-3-[[4-methyl-3-(4-methyl-3-oxopentyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name6-N-benzyl-9-methyl-2-N-(2-propan-2-yloxyethyl)purine-2,6-diamine;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propan-2-yloxyquinazolin-4-amine;1-(5-chloronaphthalen-1-yl)sulfonyl-4-propan-2-yl-1,4-diazepane;5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxy-N-propan-2-ylbenzamide;(3Z)-3-[[3,5-dimethyl-4-(4-methyl-3-oxopentyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;(3Z)-3-[[4-methyl-3-(4-methyl-3-oxopentyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
PubChem CID157368834
Molecular FormulaC119H136Cl2FN17O14S
Molecular Weight2150.47 g/mol
Exact Mass2147.95
IUPAC Name6-N-benzyl-9-methyl-2-N-(2-propan-2-yloxyethyl)purine-2,6-diamine;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propan-2-yloxyquinazolin-4-amine;1-(5-chloronaphthalen-1-yl)sulfonyl-4-propan-2-yl-1,4-diazepane;5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxy-N-propan-2-ylbenzamide;(3Z)-3-[[3,5-dimethyl-4-(4-methyl-3-oxopentyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;(3Z)-3-[[4-methyl-3-(4-methyl-3-oxopentyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
SMILESCC(C)N1CCCN(S(=O)(=O)c2cccc3c(Cl)cccc23)CC1.CC(C)NC(=O)c1cc(N(Cc2ccccc2O)Cc2cc(O)ccc2O)ccc1O.CC(C)OCCNc1nc(NCc2ccccc2)c2ncn(C)c2n1.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC(C)C.Cc1[nH]c(/C=C2\C(=O)Nc3ccccc32)c(C)c1CCC(=O)C(C)C.Cc1c[nH]c(/C=C2\C(=O)Nc3ccccc32)c1CCC(=O)C(C)C
InChIInChI=1S/C24H26N2O5.C21H24N2O2.C20H22N2O2.C18H17ClFN3O2.C18H23ClN2O2S.C18H24N6O/c1-15(2)25-24(31)20-12-18(7-9-23(20)30)26(13-16-5-3-4-6-21(16)28)14-17-11-19(27)8-10-22(17)29;1-12(2)20(24)10-9-15-13(3)19(22-14(15)4)11-17-16-7-5-6-8-18(16)23-21(17)25;1-12(2)19(23)9-8-14-13(3)11-21-18(14)10-16-15-6-4-5-7-17(15)22-20(16)24;1-10(2)25-17-7-12-15(8-16(17)24-3)21-9-22-18(12)23-11-4-5-14(20)13(19)6-11;1-14(2)20-10-5-11-21(13-12-20)24(22,23)18-9-4-6-15-16(18)7-3-8-17(15)19;1-13(2)25-10-9-19-18-22-16(15-17(23-18)24(3)12-21-15)20-11-14-7-5-4-6-8-14/h3-12,15,27-30H,13-14H2,1-2H3,(H,25,31);5-8,11-12,22H,9-10H2,1-4H3,(H,23,25);4-7,10-12,21H,8-9H2,1-3H3,(H,22,24);4-10H,1-3H3,(H,21,22,23);3-4,6-9,14H,5,10-13H2,1-2H3;4-8,12-13H,9-11H2,1-3H3,(H2,19,20,22,23)/b;17-11-;16-10-;;;
InChIKeyBJMXHGOIZDZOJN-LTJRIMPCSA-N
XLogP23.48
TPSA410.96 Ų
H-Bond Donors12
H-Bond Acceptors25
Rotatable Bonds33
Heavy Atoms154
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002150.47
LogP ≤ 523.48
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-N-benzyl-9-methyl-2-N-(2-propan-2-yloxyethyl)purine-2,6-diamine;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propan-2-yloxyquinazolin-4-amine;1-(5-chloronaphthalen-1-yl)sulfonyl-4-propan-2-yl-1,4-diazepane;5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxy-N-propan-2-ylbenzamide;(3Z)-3-[[3,5-dimethyl-4-(4-methyl-3-oxopentyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;(3Z)-3-[[4-methyl-3-(4-methyl-3-oxopentyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one with MolForge

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Related Compounds

N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propan-2-yloxyquinazolin-4-amine;5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxy-N-propan-2-ylbenzamide;(3Z)-3-[[3,5-dimethyl-4-(4-methyl-3-oxopentyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;(2S,3R,4R,6R)-3-methoxy-2-methyl-4-[methyl(propan-2-yl)amino]-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;(3Z)-3-[[4-methyl-3-(4-methyl-3-oxopentyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 158707373
CID 160823692
CID 160823692

Frequently Asked Questions

What is the IUPAC name of 6-N-benzyl-9-methyl-2-N-(2-propan-2-yloxyethyl)purine-2,6-diamine;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propan-2-yloxyquinazolin-4-amine;1-(5-chloronaphthalen-1-yl)sulfonyl-4-propan-2-yl-1,4-diazepane;5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxy-N-propan-2-ylbenzamide;(3Z)-3-[[3,5-dimethyl-4-(4-methyl-3-oxopentyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;(3Z)-3-[[4-methyl-3-(4-methyl-3-oxopentyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?
The IUPAC name of 6-N-benzyl-9-methyl-2-N-(2-propan-2-yloxyethyl)purine-2,6-diamine;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propan-2-yloxyquinazolin-4-amine;1-(5-chloronaphthalen-1-yl)sulfonyl-4-propan-2-yl-1,4-diazepane;5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxy-N-propan-2-ylbenzamide;(3Z)-3-[[3,5-dimethyl-4-(4-methyl-3-oxopentyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;(3Z)-3-[[4-methyl-3-(4-methyl-3-oxopentyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one (CID 157368834) is 6-N-benzyl-9-methyl-2-N-(2-propan-2-yloxyethyl)purine-2,6-diamine;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propan-2-yloxyquinazolin-4-amine;1-(5-chloronaphthalen-1-yl)sulfonyl-4-propan-2-yl-1,4-diazepane;5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxy-N-propan-2-ylbenzamide;(3Z)-3-[[3,5-dimethyl-4-(4-methyl-3-oxopentyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;(3Z)-3-[[4-methyl-3-(4-methyl-3-oxopentyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one.
What is the SMILES notation for 6-N-benzyl-9-methyl-2-N-(2-propan-2-yloxyethyl)purine-2,6-diamine;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propan-2-yloxyquinazolin-4-amine;1-(5-chloronaphthalen-1-yl)sulfonyl-4-propan-2-yl-1,4-diazepane;5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxy-N-propan-2-ylbenzamide;(3Z)-3-[[3,5-dimethyl-4-(4-methyl-3-oxopentyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;(3Z)-3-[[4-methyl-3-(4-methyl-3-oxopentyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?
The canonical SMILES for 6-N-benzyl-9-methyl-2-N-(2-propan-2-yloxyethyl)purine-2,6-diamine;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propan-2-yloxyquinazolin-4-amine;1-(5-chloronaphthalen-1-yl)sulfonyl-4-propan-2-yl-1,4-diazepane;5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxy-N-propan-2-ylbenzamide;(3Z)-3-[[3,5-dimethyl-4-(4-methyl-3-oxopentyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;(3Z)-3-[[4-methyl-3-(4-methyl-3-oxopentyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one is CC(C)N1CCCN(S(=O)(=O)c2cccc3c(Cl)cccc23)CC1.CC(C)NC(=O)c1cc(N(Cc2ccccc2O)Cc2cc(O)ccc2O)ccc1O.CC(C)OCCNc1nc(NCc2ccccc2)c2ncn(C)c2n1.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC(C)C.Cc1[nH]c(/C=C2\C(=O)Nc3ccccc32)c(C)c1CCC(=O)C(C)C.Cc1c[nH]c(/C=C2\C(=O)Nc3ccccc32)c1CCC(=O)C(C)C.
What is the InChIKey of 6-N-benzyl-9-methyl-2-N-(2-propan-2-yloxyethyl)purine-2,6-diamine;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propan-2-yloxyquinazolin-4-amine;1-(5-chloronaphthalen-1-yl)sulfonyl-4-propan-2-yl-1,4-diazepane;5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxy-N-propan-2-ylbenzamide;(3Z)-3-[[3,5-dimethyl-4-(4-methyl-3-oxopentyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;(3Z)-3-[[4-methyl-3-(4-methyl-3-oxopentyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?
The InChIKey is BJMXHGOIZDZOJN-LTJRIMPCSA-N. The full InChI is InChI=1S/C24H26N2O5.C21H24N2O2.C20H22N2O2.C18H17ClFN3O2.C18H23ClN2O2S.C18H24N6O/c1-15(2)25-24(31)20-12-18(7-9-23(20)30)26(13-16-5-3-4-6-21(16)28)14-17-11-19(27)8-10-22(17)29;1-12(2)20(24)10-9-15-13(3)19(22-14(15)4)11-17-16-7-5-6-8-18(16)23-21(17)25;1-12(2)19(23)9-8-14-13(3)11-21-18(14)10-16-15-6-4-5-7-17(15)22-20(16)24;1-10(2)25-17-7-12-15(8-16(17)24-3)21-9-22-18(12)23-11-4-5-14(20)13(19)6-11;1-14(2)20-10-5-11-21(13-12-20)24(22,23)18-9-4-6-15-16(18)7-3-8-17(15)19;1-13(2)25-10-9-19-18-22-16(15-17(23-18)24(3)12-21-15)20-11-14-7-5-4-6-8-14/h3-12,15,27-30H,13-14H2,1-2H3,(H,25,31);5-8,11-12,22H,9-10H2,1-4H3,(H,23,25);4-7,10-12,21H,8-9H2,1-3H3,(H,22,24);4-10H,1-3H3,(H,21,22,23);3-4,6-9,14H,5,10-13H2,1-2H3;4-8,12-13H,9-11H2,1-3H3,(H2,19,20,22,23)/b;17-11-;16-10-;;;.
What are the key properties of 6-N-benzyl-9-methyl-2-N-(2-propan-2-yloxyethyl)purine-2,6-diamine;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propan-2-yloxyquinazolin-4-amine;1-(5-chloronaphthalen-1-yl)sulfonyl-4-propan-2-yl-1,4-diazepane;5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxy-N-propan-2-ylbenzamide;(3Z)-3-[[3,5-dimethyl-4-(4-methyl-3-oxopentyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;(3Z)-3-[[4-methyl-3-(4-methyl-3-oxopentyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?
6-N-benzyl-9-methyl-2-N-(2-propan-2-yloxyethyl)purine-2,6-diamine;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propan-2-yloxyquinazolin-4-amine;1-(5-chloronaphthalen-1-yl)sulfonyl-4-propan-2-yl-1,4-diazepane;5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxy-N-propan-2-ylbenzamide;(3Z)-3-[[3,5-dimethyl-4-(4-methyl-3-oxopentyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;(3Z)-3-[[4-methyl-3-(4-methyl-3-oxopentyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one has a molecular weight of 2150.47 g/mol, XLogP of 23.48, 33 rotatable bonds, 12 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-benzyl-9-methyl-2-N-(2-propan-2-yloxyethyl)purine-2,6-diamine;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propan-2-yloxyquinazolin-4-amine;1-(5-chloronaphthalen-1-yl)sulfonyl-4-propan-2-yl-1,4-diazepane;5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxy-N-propan-2-ylbenzamide;(3Z)-3-[[3,5-dimethyl-4-(4-methyl-3-oxopentyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;(3Z)-3-[[4-methyl-3-(4-methyl-3-oxopentyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 157368834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).