6-amino-9-[3-(methylamino)phenyl]-7-(5-pyridin-2-yloxy-2-pyridinyl)purin-8-one;(E)-N-[3-[6-amino-8-oxo-7-(5-phenoxy-2-pyridinyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;tert-butyl N-[3-[6-amino-8-oxo-7-(5-phenoxy-2-pyridinyl)purin-9-yl]phenyl]-N-methylcarbamate;(E)-4-[cyclopropyl(methyl)amino]but-2-ene-1,1-diol;2,2,2-trifluoroacetaldehyde

C91H91F3N24O12 — CID 157120199

IUPAC6-amino-9-[3-(methylamino)phenyl]-7-(5-pyridin-2-yloxy-2-pyridinyl)purin-8-one;(E)-N-[3-[6-amino-8-oxo-7-(5-phenoxy-2-pyridinyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;tert-butyl N-[3-[6-amino-8-oxo-7-(5-phenoxy-2-pyridinyl)purin-9-yl]phenyl]-N-methylcarbamate;(E)-4-[cyclopropyl(methyl)amino]but-2-ene-1,1-diol;2,2,2-trifluoroacetaldehyde
SMILESCN(C(=O)/C=C/CN(C)C1CC1)c1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cn3)c3c(N)ncnc32)c1.CN(C(=O)OC(C)(C)C)c1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cn3)c3c(N)ncnc32)c1.CN(C/C=C/C(O)O)C1CC1.CNc1cccc(-n2c(=O)n(-c3ccc(Oc4ccccn4)cn3)c3c(N)ncnc32)c1.O=CC(F)(F)F
InChIInChI=1S/C31H30N8O3.C28H27N7O4.C22H18N8O2.C8H15NO2.C2HF3O/c1-36(21-13-14-21)17-7-12-27(40)37(2)22-8-6-9-23(18-22)38-30-28(29(32)34-20-35-30)39(31(38)41)26-16-15-25(19-33-26)42-24-10-4-3-5-11-24;1-28(2,3)39-27(37)33(4)18-9-8-10-19(15-18)34-25-23(24(29)31-17-32-25)35(26(34)36)22-14-13-21(16-30-22)38-20-11-6-5-7-12-20;1-24-14-5-4-6-15(11-14)29-21-19(20(23)27-13-28-21)30(22(29)31)17-9-8-16(12-26-17)32-18-7-2-3-10-25-18;1-9(7-4-5-7)6-2-3-8(10)11;3-2(4,5)1-6/h3-12,15-16,18-21H,13-14,17H2,1-2H3,(H2,32,34,35);5-17H,1-4H3,(H2,29,31,32);2-13,24H,1H3,(H2,23,27,28);2-3,7-8,10-11H,4-6H2,1H3;1H/b12-7+;;;3-2+;
InChIKeyAHWNCNSRBMCIGI-ZZNQLGLUSA-N
MW1769.88 g/mol
LogP12.14
Rot. Bonds23

About 6-amino-9-[3-(methylamino)phenyl]-7-(5-pyridin-2-yloxy-2-pyridinyl)purin-8-one;(E)-N-[3-[6-amino-8-oxo-7-(5-phenoxy-2-pyridinyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;tert-butyl N-[3-[6-amino-8-oxo-7-(5-phenoxy-2-pyridinyl)purin-9-yl]phenyl]-N-methylcarbamate;(E)-4-[cyclopropyl(methyl)amino]but-2-ene-1,1-diol;2,2,2-trifluoroacetaldehyde

6-amino-9-[3-(methylamino)phenyl]-7-(5-pyridin-2-yloxy-2-pyridinyl)purin-8-one;(E)-N-[3-[6-amino-8-oxo-7-(5-phenoxy-2-pyridinyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;tert-butyl N-[3-[6-amino-8-oxo-7-(5-phenoxy-2-pyridinyl)purin-9-yl]phenyl]-N-methylcarbamate;(E)-4-[cyclopropyl(methyl)amino]but-2-ene-1,1-diol;2,2,2-trifluoroacetaldehyde (PubChem CID 157120199) has the molecular formula C91H91F3N24O12 and a molecular weight of 1769.88 g/mol. Its IUPAC name is 6-amino-9-[3-(methylamino)phenyl]-7-(5-pyridin-2-yloxy-2-pyridinyl)purin-8-one;(E)-N-[3-[6-amino-8-oxo-7-(5-phenoxy-2-pyridinyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;tert-butyl N-[3-[6-amino-8-oxo-7-(5-phenoxy-2-pyridinyl)purin-9-yl]phenyl]-N-methylcarbamate;(E)-4-[cyclopropyl(methyl)amino]but-2-ene-1,1-diol;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name6-amino-9-[3-(methylamino)phenyl]-7-(5-pyridin-2-yloxy-2-pyridinyl)purin-8-one;(E)-N-[3-[6-amino-8-oxo-7-(5-phenoxy-2-pyridinyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;tert-butyl N-[3-[6-amino-8-oxo-7-(5-phenoxy-2-pyridinyl)purin-9-yl]phenyl]-N-methylcarbamate;(E)-4-[cyclopropyl(methyl)amino]but-2-ene-1,1-diol;2,2,2-trifluoroacetaldehyde
PubChem CID157120199
Molecular FormulaC91H91F3N24O12
Molecular Weight1769.88 g/mol
Exact Mass1768.72
IUPAC Name6-amino-9-[3-(methylamino)phenyl]-7-(5-pyridin-2-yloxy-2-pyridinyl)purin-8-one;(E)-N-[3-[6-amino-8-oxo-7-(5-phenoxy-2-pyridinyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;tert-butyl N-[3-[6-amino-8-oxo-7-(5-phenoxy-2-pyridinyl)purin-9-yl]phenyl]-N-methylcarbamate;(E)-4-[cyclopropyl(methyl)amino]but-2-ene-1,1-diol;2,2,2-trifluoroacetaldehyde
SMILESCN(C(=O)/C=C/CN(C)C1CC1)c1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cn3)c3c(N)ncnc32)c1.CN(C(=O)OC(C)(C)C)c1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cn3)c3c(N)ncnc32)c1.CN(C/C=C/C(O)O)C1CC1.CNc1cccc(-n2c(=O)n(-c3ccc(Oc4ccccn4)cn3)c3c(N)ncnc32)c1.O=CC(F)(F)F
InChIInChI=1S/C31H30N8O3.C28H27N7O4.C22H18N8O2.C8H15NO2.C2HF3O/c1-36(21-13-14-21)17-7-12-27(40)37(2)22-8-6-9-23(18-22)38-30-28(29(32)34-20-35-30)39(31(38)41)26-16-15-25(19-33-26)42-24-10-4-3-5-11-24;1-28(2,3)39-27(37)33(4)18-9-8-10-19(15-18)34-25-23(24(29)31-17-32-25)35(26(34)36)22-14-13-21(16-30-22)38-20-11-6-5-7-12-20;1-24-14-5-4-6-15(11-14)29-21-19(20(23)27-13-28-21)30(22(29)31)17-9-8-16(12-26-17)32-18-7-2-3-10-25-18;1-9(7-4-5-7)6-2-3-8(10)11;3-2(4,5)1-6/h3-12,15-16,18-21H,13-14,17H2,1-2H3,(H2,32,34,35);5-17H,1-4H3,(H2,29,31,32);2-13,24H,1H3,(H2,23,27,28);2-3,7-8,10-11H,4-6H2,1H3;1H/b12-7+;;;3-2+;
InChIKeyAHWNCNSRBMCIGI-ZZNQLGLUSA-N
XLogP12.14
TPSA441.33 Ų
H-Bond Donors6
H-Bond Acceptors34
Rotatable Bonds23
Heavy Atoms130
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001769.88
LogP ≤ 512.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-9-[3-(methylamino)phenyl]-7-(5-pyridin-2-yloxy-2-pyridinyl)purin-8-one;(E)-N-[3-[6-amino-8-oxo-7-(5-phenoxy-2-pyridinyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;tert-butyl N-[3-[6-amino-8-oxo-7-(5-phenoxy-2-pyridinyl)purin-9-yl]phenyl]-N-methylcarbamate;(E)-4-[cyclopropyl(methyl)amino]but-2-ene-1,1-diol;2,2,2-trifluoroacetaldehyde?
The IUPAC name of 6-amino-9-[3-(methylamino)phenyl]-7-(5-pyridin-2-yloxy-2-pyridinyl)purin-8-one;(E)-N-[3-[6-amino-8-oxo-7-(5-phenoxy-2-pyridinyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;tert-butyl N-[3-[6-amino-8-oxo-7-(5-phenoxy-2-pyridinyl)purin-9-yl]phenyl]-N-methylcarbamate;(E)-4-[cyclopropyl(methyl)amino]but-2-ene-1,1-diol;2,2,2-trifluoroacetaldehyde (CID 157120199) is 6-amino-9-[3-(methylamino)phenyl]-7-(5-pyridin-2-yloxy-2-pyridinyl)purin-8-one;(E)-N-[3-[6-amino-8-oxo-7-(5-phenoxy-2-pyridinyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;tert-butyl N-[3-[6-amino-8-oxo-7-(5-phenoxy-2-pyridinyl)purin-9-yl]phenyl]-N-methylcarbamate;(E)-4-[cyclopropyl(methyl)amino]but-2-ene-1,1-diol;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for 6-amino-9-[3-(methylamino)phenyl]-7-(5-pyridin-2-yloxy-2-pyridinyl)purin-8-one;(E)-N-[3-[6-amino-8-oxo-7-(5-phenoxy-2-pyridinyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;tert-butyl N-[3-[6-amino-8-oxo-7-(5-phenoxy-2-pyridinyl)purin-9-yl]phenyl]-N-methylcarbamate;(E)-4-[cyclopropyl(methyl)amino]but-2-ene-1,1-diol;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for 6-amino-9-[3-(methylamino)phenyl]-7-(5-pyridin-2-yloxy-2-pyridinyl)purin-8-one;(E)-N-[3-[6-amino-8-oxo-7-(5-phenoxy-2-pyridinyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;tert-butyl N-[3-[6-amino-8-oxo-7-(5-phenoxy-2-pyridinyl)purin-9-yl]phenyl]-N-methylcarbamate;(E)-4-[cyclopropyl(methyl)amino]but-2-ene-1,1-diol;2,2,2-trifluoroacetaldehyde is CN(C(=O)/C=C/CN(C)C1CC1)c1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cn3)c3c(N)ncnc32)c1.CN(C(=O)OC(C)(C)C)c1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cn3)c3c(N)ncnc32)c1.CN(C/C=C/C(O)O)C1CC1.CNc1cccc(-n2c(=O)n(-c3ccc(Oc4ccccn4)cn3)c3c(N)ncnc32)c1.O=CC(F)(F)F.
What is the InChIKey of 6-amino-9-[3-(methylamino)phenyl]-7-(5-pyridin-2-yloxy-2-pyridinyl)purin-8-one;(E)-N-[3-[6-amino-8-oxo-7-(5-phenoxy-2-pyridinyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;tert-butyl N-[3-[6-amino-8-oxo-7-(5-phenoxy-2-pyridinyl)purin-9-yl]phenyl]-N-methylcarbamate;(E)-4-[cyclopropyl(methyl)amino]but-2-ene-1,1-diol;2,2,2-trifluoroacetaldehyde?
The InChIKey is AHWNCNSRBMCIGI-ZZNQLGLUSA-N. The full InChI is InChI=1S/C31H30N8O3.C28H27N7O4.C22H18N8O2.C8H15NO2.C2HF3O/c1-36(21-13-14-21)17-7-12-27(40)37(2)22-8-6-9-23(18-22)38-30-28(29(32)34-20-35-30)39(31(38)41)26-16-15-25(19-33-26)42-24-10-4-3-5-11-24;1-28(2,3)39-27(37)33(4)18-9-8-10-19(15-18)34-25-23(24(29)31-17-32-25)35(26(34)36)22-14-13-21(16-30-22)38-20-11-6-5-7-12-20;1-24-14-5-4-6-15(11-14)29-21-19(20(23)27-13-28-21)30(22(29)31)17-9-8-16(12-26-17)32-18-7-2-3-10-25-18;1-9(7-4-5-7)6-2-3-8(10)11;3-2(4,5)1-6/h3-12,15-16,18-21H,13-14,17H2,1-2H3,(H2,32,34,35);5-17H,1-4H3,(H2,29,31,32);2-13,24H,1H3,(H2,23,27,28);2-3,7-8,10-11H,4-6H2,1H3;1H/b12-7+;;;3-2+;.
What are the key properties of 6-amino-9-[3-(methylamino)phenyl]-7-(5-pyridin-2-yloxy-2-pyridinyl)purin-8-one;(E)-N-[3-[6-amino-8-oxo-7-(5-phenoxy-2-pyridinyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;tert-butyl N-[3-[6-amino-8-oxo-7-(5-phenoxy-2-pyridinyl)purin-9-yl]phenyl]-N-methylcarbamate;(E)-4-[cyclopropyl(methyl)amino]but-2-ene-1,1-diol;2,2,2-trifluoroacetaldehyde?
6-amino-9-[3-(methylamino)phenyl]-7-(5-pyridin-2-yloxy-2-pyridinyl)purin-8-one;(E)-N-[3-[6-amino-8-oxo-7-(5-phenoxy-2-pyridinyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;tert-butyl N-[3-[6-amino-8-oxo-7-(5-phenoxy-2-pyridinyl)purin-9-yl]phenyl]-N-methylcarbamate;(E)-4-[cyclopropyl(methyl)amino]but-2-ene-1,1-diol;2,2,2-trifluoroacetaldehyde has a molecular weight of 1769.88 g/mol, XLogP of 12.14, 23 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[3-(methylamino)phenyl]-7-(5-pyridin-2-yloxy-2-pyridinyl)purin-8-one;(E)-N-[3-[6-amino-8-oxo-7-(5-phenoxy-2-pyridinyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide;tert-butyl N-[3-[6-amino-8-oxo-7-(5-phenoxy-2-pyridinyl)purin-9-yl]phenyl]-N-methylcarbamate;(E)-4-[cyclopropyl(methyl)amino]but-2-ene-1,1-diol;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 157120199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).