N-[[7-[(6-aminopurin-9-yl)methyl]-5-(3-methoxyphenyl)-1H-indol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

C28H26N8O3 — CID 129244323

IUPACN-[[7-[(6-aminopurin-9-yl)methyl]-5-(3-methoxyphenyl)-1H-indol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
SMILESCOc1cccc(-c2cc(Cn3cnc4c(N)ncnc43)c3[nH]c(CNC(=O)c4c(C)noc4C)cc3c2)c1
InChIInChI=1S/C28H26N8O3/c1-15-23(16(2)39-35-15)28(37)30-11-21-9-19-7-18(17-5-4-6-22(10-17)38-3)8-20(24(19)34-21)12-36-14-33-25-26(29)31-13-32-27(25)36/h4-10,13-14,34H,11-12H2,1-3H3,(H,30,37)(H2,29,31,32)
InChIKeyMOSQVRWAQZKMAX-UHFFFAOYSA-N
MW522.57 g/mol
LogP4.15
Rot. Bonds7

About N-[[7-[(6-aminopurin-9-yl)methyl]-5-(3-methoxyphenyl)-1H-indol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

N-[[7-[(6-aminopurin-9-yl)methyl]-5-(3-methoxyphenyl)-1H-indol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide (PubChem CID 129244323) has the molecular formula C28H26N8O3 and a molecular weight of 522.57 g/mol. Its IUPAC name is N-[[7-[(6-aminopurin-9-yl)methyl]-5-(3-methoxyphenyl)-1H-indol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[[7-[(6-aminopurin-9-yl)methyl]-5-(3-methoxyphenyl)-1H-indol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
PubChem CID129244323
Molecular FormulaC28H26N8O3
Molecular Weight522.57 g/mol
Exact Mass522.21
IUPAC NameN-[[7-[(6-aminopurin-9-yl)methyl]-5-(3-methoxyphenyl)-1H-indol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
SMILESCOc1cccc(-c2cc(Cn3cnc4c(N)ncnc43)c3[nH]c(CNC(=O)c4c(C)noc4C)cc3c2)c1
InChIInChI=1S/C28H26N8O3/c1-15-23(16(2)39-35-15)28(37)30-11-21-9-19-7-18(17-5-4-6-22(10-17)38-3)8-20(24(19)34-21)12-36-14-33-25-26(29)31-13-32-27(25)36/h4-10,13-14,34H,11-12H2,1-3H3,(H,30,37)(H2,29,31,32)
InChIKeyMOSQVRWAQZKMAX-UHFFFAOYSA-N
XLogP4.15
TPSA149.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.57
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[[7-[(6-aminopurin-9-yl)methyl]-5-(3-methoxyphenyl)-1H-indol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[[7-[(6-aminopurin-9-yl)methyl]-5-(3-methoxyphenyl)-1H-indol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide (CID 129244323) is N-[[7-[(6-aminopurin-9-yl)methyl]-5-(3-methoxyphenyl)-1H-indol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[[7-[(6-aminopurin-9-yl)methyl]-5-(3-methoxyphenyl)-1H-indol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[[7-[(6-aminopurin-9-yl)methyl]-5-(3-methoxyphenyl)-1H-indol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide is COc1cccc(-c2cc(Cn3cnc4c(N)ncnc43)c3[nH]c(CNC(=O)c4c(C)noc4C)cc3c2)c1.
What is the InChIKey of N-[[7-[(6-aminopurin-9-yl)methyl]-5-(3-methoxyphenyl)-1H-indol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The InChIKey is MOSQVRWAQZKMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N8O3/c1-15-23(16(2)39-35-15)28(37)30-11-21-9-19-7-18(17-5-4-6-22(10-17)38-3)8-20(24(19)34-21)12-36-14-33-25-26(29)31-13-32-27(25)36/h4-10,13-14,34H,11-12H2,1-3H3,(H,30,37)(H2,29,31,32).
What are the key properties of N-[[7-[(6-aminopurin-9-yl)methyl]-5-(3-methoxyphenyl)-1H-indol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
N-[[7-[(6-aminopurin-9-yl)methyl]-5-(3-methoxyphenyl)-1H-indol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide has a molecular weight of 522.57 g/mol, XLogP of 4.15, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-[(6-aminopurin-9-yl)methyl]-5-(3-methoxyphenyl)-1H-indol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 129244323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).