6-amino-9-[3-(methylamino)phenyl]-7-(5-phenoxy-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-enoic acid

C90H89N23O11 — CID 157422688

About 6-amino-9-[3-(methylamino)phenyl]-7-(5-phenoxy-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-enoic acid

6-amino-9-[3-(methylamino)phenyl]-7-(5-phenoxy-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-enoic acid (PubChem CID 157422688) has the molecular formula C90H89N23O11 and a molecular weight of 1668.85 g/mol. Its IUPAC name is 6-amino-9-[3-(methylamino)phenyl]-7-(5-phenoxy-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-enoic acid.

Molecular Properties

• Compound Name: 6-amino-9-[3-(methylamino)phenyl]-7-(5-phenoxy-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-enoic acid
• PubChem CID: 157422688
• Molecular Formula: C90H89N23O11
• Molecular Weight: 1668.85 g/mol
• Exact Mass: 1667.71
• IUPAC Name: 6-amino-9-[3-(methylamino)phenyl]-7-(5-phenoxy-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-enoic acid
• SMILES: 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(Oc4ccccc4)cn3)c3c(N)ncnc32)c1
• InChI: InChI=1S/C31H30N8O3.C28H27N7O4.C23H19N7O2.C8H13NO2/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;1-25-15-6-5-7-16(12-15)29-22-20(21(24)27-14-28-22)30(23(29)31)19-11-10-18(13-26-19)32-17-8-3-2-4-9-17;1-9(7-4-5-7)6-2-3-8(10)11/h3-12,15-16,18-21H,13-14,17H2,1-2H3,(H2,32,34,35);5-17H,1-4H3,(H2,29,31,32);2-14,25H,1H3,(H2,24,27,28);2-3,7H,4-6H2,1H3,(H,10,11)/b12-7+;;;3-2+
• InChIKey: BPPBMSZSWAZSEJ-DNPGYVJNSA-N
• XLogP: 12.77
• TPSA: 408.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 31
• Rotatable Bonds: 23
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1668.85
LogP ≤ 5	12.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-[3-(methylamino)phenyl]-7-(5-phenoxy-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-enoic acid?

The IUPAC name of 6-amino-9-[3-(methylamino)phenyl]-7-(5-phenoxy-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-enoic acid (CID 157422688) is 6-amino-9-[3-(methylamino)phenyl]-7-(5-phenoxy-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-enoic acid.

What is the SMILES notation for 6-amino-9-[3-(methylamino)phenyl]-7-(5-phenoxy-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-enoic acid?

The canonical SMILES for 6-amino-9-[3-(methylamino)phenyl]-7-(5-phenoxy-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-enoic acid 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(Oc4ccccc4)cn3)c3c(N)ncnc32)c1.

What is the InChIKey of 6-amino-9-[3-(methylamino)phenyl]-7-(5-phenoxy-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-enoic acid?

The InChIKey is BPPBMSZSWAZSEJ-DNPGYVJNSA-N. The full InChI is InChI=1S/C31H30N8O3.C28H27N7O4.C23H19N7O2.C8H13NO2/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;1-25-15-6-5-7-16(12-15)29-22-20(21(24)27-14-28-22)30(23(29)31)19-11-10-18(13-26-19)32-17-8-3-2-4-9-17;1-9(7-4-5-7)6-2-3-8(10)11/h3-12,15-16,18-21H,13-14,17H2,1-2H3,(H2,32,34,35);5-17H,1-4H3,(H2,29,31,32);2-14,25H,1H3,(H2,24,27,28);2-3,7H,4-6H2,1H3,(H,10,11)/b12-7+;;;3-2+.

What are the key properties of 6-amino-9-[3-(methylamino)phenyl]-7-(5-phenoxy-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-enoic acid?

6-amino-9-[3-(methylamino)phenyl]-7-(5-phenoxy-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-enoic acid has a molecular weight of 1668.85 g/mol, XLogP of 12.77, 23 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-9-[3-(methylamino)phenyl]-7-(5-phenoxy-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-enoic acid is sourced from PubChem (CID 157422688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).