bis(6-amino-9-(3-methylphenyl)-7-(4-phenoxyphenyl)purin-8-one);4-amino-7-(3-methylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;tert-butyl N-[3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-N-methylcarbamate

C79H71N19O8 — CID 162169451

About bis(6-amino-9-(3-methylphenyl)-7-(4-phenoxyphenyl)purin-8-one);4-amino-7-(3-methylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;tert-butyl N-[3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-N-methylcarbamate

bis(6-amino-9-(3-methylphenyl)-7-(4-phenoxyphenyl)purin-8-one);4-amino-7-(3-methylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;tert-butyl N-[3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-N-methylcarbamate (PubChem CID 162169451) has the molecular formula C79H71N19O8 and a molecular weight of 1414.56 g/mol. Its IUPAC name is bis(6-amino-9-(3-methylphenyl)-7-(4-phenoxyphenyl)purin-8-one);4-amino-7-(3-methylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;tert-butyl N-[3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: bis(6-amino-9-(3-methylphenyl)-7-(4-phenoxyphenyl)purin-8-one);4-amino-7-(3-methylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;tert-butyl N-[3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-N-methylcarbamate
• PubChem CID: 162169451
• Molecular Formula: C79H71N19O8
• Molecular Weight: 1414.56 g/mol
• Exact Mass: 1413.57
• IUPAC Name: bis(6-amino-9-(3-methylphenyl)-7-(4-phenoxyphenyl)purin-8-one);4-amino-7-(3-methylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;tert-butyl N-[3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-N-methylcarbamate
• SMILES: CN(C(=O)OC(C)(C)C)c1cccc(N2C(=O)Cc3c(N)ncnc32)c1.Cc1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.Cc1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.Cc1cccc(N2C(=O)Cc3c(N)ncnc32)c1
• InChI: InChI=1S/2C24H19N5O2.C18H21N5O3.C13H12N4O/c2*1-16-6-5-7-18(14-16)29-23-21(22(25)26-15-27-23)28(24(29)30)17-10-12-20(13-11-17)31-19-8-3-2-4-9-19;1-18(2,3)26-17(25)22(4)11-6-5-7-12(8-11)23-14(24)9-13-15(19)20-10-21-16(13)23;1-8-3-2-4-9(5-8)17-11(18)6-10-12(14)15-7-16-13(10)17/h2*2-15H,1H3,(H2,25,26,27);5-8,10H,9H2,1-4H3,(H2,19,20,21);2-5,7H,6H2,1H3,(H2,14,15,16)
• InChIKey: ZNOWGUWAOYALHO-UHFFFAOYSA-N
• XLogP: 12.75
• TPSA: 349.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 11
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1414.56
LogP ≤ 5	12.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of bis(6-amino-9-(3-methylphenyl)-7-(4-phenoxyphenyl)purin-8-one);4-amino-7-(3-methylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;tert-butyl N-[3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-N-methylcarbamate?

The IUPAC name of bis(6-amino-9-(3-methylphenyl)-7-(4-phenoxyphenyl)purin-8-one);4-amino-7-(3-methylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;tert-butyl N-[3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-N-methylcarbamate (CID 162169451) is bis(6-amino-9-(3-methylphenyl)-7-(4-phenoxyphenyl)purin-8-one);4-amino-7-(3-methylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;tert-butyl N-[3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-N-methylcarbamate.

What is the SMILES notation for bis(6-amino-9-(3-methylphenyl)-7-(4-phenoxyphenyl)purin-8-one);4-amino-7-(3-methylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;tert-butyl N-[3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-N-methylcarbamate?

The canonical SMILES for bis(6-amino-9-(3-methylphenyl)-7-(4-phenoxyphenyl)purin-8-one);4-amino-7-(3-methylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;tert-butyl N-[3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1cccc(N2C(=O)Cc3c(N)ncnc32)c1.Cc1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.Cc1cccc(-n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)c1.Cc1cccc(N2C(=O)Cc3c(N)ncnc32)c1.

What is the InChIKey of bis(6-amino-9-(3-methylphenyl)-7-(4-phenoxyphenyl)purin-8-one);4-amino-7-(3-methylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;tert-butyl N-[3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-N-methylcarbamate?

The InChIKey is ZNOWGUWAOYALHO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H19N5O2.C18H21N5O3.C13H12N4O/c2*1-16-6-5-7-18(14-16)29-23-21(22(25)26-15-27-23)28(24(29)30)17-10-12-20(13-11-17)31-19-8-3-2-4-9-19;1-18(2,3)26-17(25)22(4)11-6-5-7-12(8-11)23-14(24)9-13-15(19)20-10-21-16(13)23;1-8-3-2-4-9(5-8)17-11(18)6-10-12(14)15-7-16-13(10)17/h2*2-15H,1H3,(H2,25,26,27);5-8,10H,9H2,1-4H3,(H2,19,20,21);2-5,7H,6H2,1H3,(H2,14,15,16).

What are the key properties of bis(6-amino-9-(3-methylphenyl)-7-(4-phenoxyphenyl)purin-8-one);4-amino-7-(3-methylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;tert-butyl N-[3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-N-methylcarbamate?

bis(6-amino-9-(3-methylphenyl)-7-(4-phenoxyphenyl)purin-8-one);4-amino-7-(3-methylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;tert-butyl N-[3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-N-methylcarbamate has a molecular weight of 1414.56 g/mol, XLogP of 12.75, 11 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for bis(6-amino-9-(3-methylphenyl)-7-(4-phenoxyphenyl)purin-8-one);4-amino-7-(3-methylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;tert-butyl N-[3-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-N-methylcarbamate is sourced from PubChem (CID 162169451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).