N-acetyl-N-[6-cyano-9-(2-methoxyphenyl)-2-(4-methylphenyl)purin-8-yl]acetamide;2-[8-amino-9-(2-methylphenyl)-2-(4-methylphenyl)purin-6-yl]-2-iminoethanol;tert-butyl N-[6-cyano-9-(2-methoxyphenyl)-2-(4-methylphenyl)purin-8-yl]carbamate

C70H64N18O7 — CID 162017890

IUPACN-acetyl-N-[6-cyano-9-(2-methoxyphenyl)-2-(4-methylphenyl)purin-8-yl]acetamide;2-[8-amino-9-(2-methylphenyl)-2-(4-methylphenyl)purin-6-yl]-2-iminoethanol;tert-butyl N-[6-cyano-9-(2-methoxyphenyl)-2-(4-methylphenyl)purin-8-yl]carbamate
SMILESCOc1ccccc1-n1c(N(C(C)=O)C(C)=O)nc2c(C#N)nc(-c3ccc(C)cc3)nc21.COc1ccccc1-n1c(NC(=O)OC(C)(C)C)nc2c(C#N)nc(-c3ccc(C)cc3)nc21.[H]/N=C(\CO)c1nc(-c2ccc(C)cc2)nc2c1nc(N)n2-c1ccccc1C
InChIInChI=1S/C25H24N6O3.C24H20N6O3.C21H20N6O/c1-15-10-12-16(13-11-15)21-27-17(14-26)20-22(29-21)31(18-8-6-7-9-19(18)33-5)23(28-20)30-24(32)34-25(2,3)4;1-14-9-11-17(12-10-14)22-26-18(13-25)21-23(28-22)30(19-7-5-6-8-20(19)33-4)24(27-21)29(15(2)31)16(3)32;1-12-7-9-14(10-8-12)19-24-17(15(22)11-28)18-20(26-19)27(21(23)25-18)16-6-4-3-5-13(16)2/h6-13H,1-5H3,(H,28,30,32);5-12H,1-4H3;3-10,22,28H,11H2,1-2H3,(H2,23,25)/b;;22-15+
InChIKeyYUIXVCJRVLMPPD-MHHRVFKRSA-N
MW1269.40 g/mol
LogP11.63
Rot. Bonds12

About N-acetyl-N-[6-cyano-9-(2-methoxyphenyl)-2-(4-methylphenyl)purin-8-yl]acetamide;2-[8-amino-9-(2-methylphenyl)-2-(4-methylphenyl)purin-6-yl]-2-iminoethanol;tert-butyl N-[6-cyano-9-(2-methoxyphenyl)-2-(4-methylphenyl)purin-8-yl]carbamate

N-acetyl-N-[6-cyano-9-(2-methoxyphenyl)-2-(4-methylphenyl)purin-8-yl]acetamide;2-[8-amino-9-(2-methylphenyl)-2-(4-methylphenyl)purin-6-yl]-2-iminoethanol;tert-butyl N-[6-cyano-9-(2-methoxyphenyl)-2-(4-methylphenyl)purin-8-yl]carbamate (PubChem CID 162017890) has the molecular formula C70H64N18O7 and a molecular weight of 1269.40 g/mol. Its IUPAC name is N-acetyl-N-[6-cyano-9-(2-methoxyphenyl)-2-(4-methylphenyl)purin-8-yl]acetamide;2-[8-amino-9-(2-methylphenyl)-2-(4-methylphenyl)purin-6-yl]-2-iminoethanol;tert-butyl N-[6-cyano-9-(2-methoxyphenyl)-2-(4-methylphenyl)purin-8-yl]carbamate.

Molecular Properties

Compound NameN-acetyl-N-[6-cyano-9-(2-methoxyphenyl)-2-(4-methylphenyl)purin-8-yl]acetamide;2-[8-amino-9-(2-methylphenyl)-2-(4-methylphenyl)purin-6-yl]-2-iminoethanol;tert-butyl N-[6-cyano-9-(2-methoxyphenyl)-2-(4-methylphenyl)purin-8-yl]carbamate
PubChem CID162017890
Molecular FormulaC70H64N18O7
Molecular Weight1269.40 g/mol
Exact Mass1268.52
IUPAC NameN-acetyl-N-[6-cyano-9-(2-methoxyphenyl)-2-(4-methylphenyl)purin-8-yl]acetamide;2-[8-amino-9-(2-methylphenyl)-2-(4-methylphenyl)purin-6-yl]-2-iminoethanol;tert-butyl N-[6-cyano-9-(2-methoxyphenyl)-2-(4-methylphenyl)purin-8-yl]carbamate
SMILESCOc1ccccc1-n1c(N(C(C)=O)C(C)=O)nc2c(C#N)nc(-c3ccc(C)cc3)nc21.COc1ccccc1-n1c(NC(=O)OC(C)(C)C)nc2c(C#N)nc(-c3ccc(C)cc3)nc21.[H]/N=C(\CO)c1nc(-c2ccc(C)cc2)nc2c1nc(N)n2-c1ccccc1C
InChIInChI=1S/C25H24N6O3.C24H20N6O3.C21H20N6O/c1-15-10-12-16(13-11-15)21-27-17(14-26)20-22(29-21)31(18-8-6-7-9-19(18)33-5)23(28-20)30-24(32)34-25(2,3)4;1-14-9-11-17(12-10-14)22-26-18(13-25)21-23(28-22)30(19-7-5-6-8-20(19)33-4)24(27-21)29(15(2)31)16(3)32;1-12-7-9-14(10-8-12)19-24-17(15(22)11-28)18-20(26-19)27(21(23)25-18)16-6-4-3-5-13(16)2/h6-13H,1-5H3,(H,28,30,32);5-12H,1-4H3;3-10,22,28H,11H2,1-2H3,(H2,23,25)/b;;22-15+
InChIKeyYUIXVCJRVLMPPD-MHHRVFKRSA-N
XLogP11.63
TPSA342.65 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds12
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001269.40
LogP ≤ 511.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-acetyl-N-[6-cyano-9-(2-methoxyphenyl)-2-(4-methylphenyl)purin-8-yl]acetamide;2-[8-amino-9-(2-methylphenyl)-2-(4-methylphenyl)purin-6-yl]-2-iminoethanol;tert-butyl N-[6-cyano-9-(2-methoxyphenyl)-2-(4-methylphenyl)purin-8-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[6-cyano-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)purin-8-yl]carbamate
CID 130339996
[6-cyano-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)purin-8-yl] ethyl carbonate
CID 130298945
[6-cyano-2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)purin-8-yl] phenyl carbonate
CID 130298893
tert-butyl N-[1-(2-methoxyphenyl)triazol-4-yl]carbamate
CID 139599995
[3-[6-carbamoyl-9-(2-methoxyphenyl)-8-oxo-7H-purin-2-yl]phenyl]methylcarbamic acid
CID 68895817
tert-butyl N-(2-amino-3-methylphenyl)carbamate
CID 76849218
2-amino-3-(2-methoxyphenyl)benzimidazole-5-carbonitrile
CID 104714757
tert-butyl N-[1-[(2-methoxyphenyl)carbamoylamino]oxypropan-2-yl]carbamate
CID 75437857
N-(2-methoxyphenyl)-3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 22551110
tert-butyl N-[[4-(2-cyanophenyl)phenyl]methyl]carbamate
CID 11529658
1-ethyl-6-(2-methoxyphenyl)-3-methylimidazo[4,5-d]pyrazol-5-amine
CID 79305612
2-amino-1-(2-methoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carbonitrile
CID 745688

Frequently Asked Questions

What is the IUPAC name of N-acetyl-N-[6-cyano-9-(2-methoxyphenyl)-2-(4-methylphenyl)purin-8-yl]acetamide;2-[8-amino-9-(2-methylphenyl)-2-(4-methylphenyl)purin-6-yl]-2-iminoethanol;tert-butyl N-[6-cyano-9-(2-methoxyphenyl)-2-(4-methylphenyl)purin-8-yl]carbamate?
The IUPAC name of N-acetyl-N-[6-cyano-9-(2-methoxyphenyl)-2-(4-methylphenyl)purin-8-yl]acetamide;2-[8-amino-9-(2-methylphenyl)-2-(4-methylphenyl)purin-6-yl]-2-iminoethanol;tert-butyl N-[6-cyano-9-(2-methoxyphenyl)-2-(4-methylphenyl)purin-8-yl]carbamate (CID 162017890) is N-acetyl-N-[6-cyano-9-(2-methoxyphenyl)-2-(4-methylphenyl)purin-8-yl]acetamide;2-[8-amino-9-(2-methylphenyl)-2-(4-methylphenyl)purin-6-yl]-2-iminoethanol;tert-butyl N-[6-cyano-9-(2-methoxyphenyl)-2-(4-methylphenyl)purin-8-yl]carbamate.
What is the SMILES notation for N-acetyl-N-[6-cyano-9-(2-methoxyphenyl)-2-(4-methylphenyl)purin-8-yl]acetamide;2-[8-amino-9-(2-methylphenyl)-2-(4-methylphenyl)purin-6-yl]-2-iminoethanol;tert-butyl N-[6-cyano-9-(2-methoxyphenyl)-2-(4-methylphenyl)purin-8-yl]carbamate?
The canonical SMILES for N-acetyl-N-[6-cyano-9-(2-methoxyphenyl)-2-(4-methylphenyl)purin-8-yl]acetamide;2-[8-amino-9-(2-methylphenyl)-2-(4-methylphenyl)purin-6-yl]-2-iminoethanol;tert-butyl N-[6-cyano-9-(2-methoxyphenyl)-2-(4-methylphenyl)purin-8-yl]carbamate is COc1ccccc1-n1c(N(C(C)=O)C(C)=O)nc2c(C#N)nc(-c3ccc(C)cc3)nc21.COc1ccccc1-n1c(NC(=O)OC(C)(C)C)nc2c(C#N)nc(-c3ccc(C)cc3)nc21.[H]/N=C(\CO)c1nc(-c2ccc(C)cc2)nc2c1nc(N)n2-c1ccccc1C.
What is the InChIKey of N-acetyl-N-[6-cyano-9-(2-methoxyphenyl)-2-(4-methylphenyl)purin-8-yl]acetamide;2-[8-amino-9-(2-methylphenyl)-2-(4-methylphenyl)purin-6-yl]-2-iminoethanol;tert-butyl N-[6-cyano-9-(2-methoxyphenyl)-2-(4-methylphenyl)purin-8-yl]carbamate?
The InChIKey is YUIXVCJRVLMPPD-MHHRVFKRSA-N. The full InChI is InChI=1S/C25H24N6O3.C24H20N6O3.C21H20N6O/c1-15-10-12-16(13-11-15)21-27-17(14-26)20-22(29-21)31(18-8-6-7-9-19(18)33-5)23(28-20)30-24(32)34-25(2,3)4;1-14-9-11-17(12-10-14)22-26-18(13-25)21-23(28-22)30(19-7-5-6-8-20(19)33-4)24(27-21)29(15(2)31)16(3)32;1-12-7-9-14(10-8-12)19-24-17(15(22)11-28)18-20(26-19)27(21(23)25-18)16-6-4-3-5-13(16)2/h6-13H,1-5H3,(H,28,30,32);5-12H,1-4H3;3-10,22,28H,11H2,1-2H3,(H2,23,25)/b;;22-15+.
What are the key properties of N-acetyl-N-[6-cyano-9-(2-methoxyphenyl)-2-(4-methylphenyl)purin-8-yl]acetamide;2-[8-amino-9-(2-methylphenyl)-2-(4-methylphenyl)purin-6-yl]-2-iminoethanol;tert-butyl N-[6-cyano-9-(2-methoxyphenyl)-2-(4-methylphenyl)purin-8-yl]carbamate?
N-acetyl-N-[6-cyano-9-(2-methoxyphenyl)-2-(4-methylphenyl)purin-8-yl]acetamide;2-[8-amino-9-(2-methylphenyl)-2-(4-methylphenyl)purin-6-yl]-2-iminoethanol;tert-butyl N-[6-cyano-9-(2-methoxyphenyl)-2-(4-methylphenyl)purin-8-yl]carbamate has a molecular weight of 1269.40 g/mol, XLogP of 11.63, 12 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-N-[6-cyano-9-(2-methoxyphenyl)-2-(4-methylphenyl)purin-8-yl]acetamide;2-[8-amino-9-(2-methylphenyl)-2-(4-methylphenyl)purin-6-yl]-2-iminoethanol;tert-butyl N-[6-cyano-9-(2-methoxyphenyl)-2-(4-methylphenyl)purin-8-yl]carbamate is sourced from PubChem (CID 162017890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).