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

C27H23FN8O2 — CID 129244708

IUPACN-[[7-[(6-aminopurin-9-yl)methyl]-5-(4-fluorophenyl)-1H-indol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
SMILESCc1noc(C)c1C(=O)NCc1cc2cc(-c3ccc(F)cc3)cc(Cn3cnc4c(N)ncnc43)c2[nH]1
InChIInChI=1S/C27H23FN8O2/c1-14-22(15(2)38-35-14)27(37)30-10-21-9-18-7-17(16-3-5-20(28)6-4-16)8-19(23(18)34-21)11-36-13-33-24-25(29)31-12-32-26(24)36/h3-9,12-13,34H,10-11H2,1-2H3,(H,30,37)(H2,29,31,32)
InChIKeyJQDFXELYGCWQIW-UHFFFAOYSA-N
MW510.53 g/mol
LogP4.28
Rot. Bonds6

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

N-[[7-[(6-aminopurin-9-yl)methyl]-5-(4-fluorophenyl)-1H-indol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide (PubChem CID 129244708) has the molecular formula C27H23FN8O2 and a molecular weight of 510.53 g/mol. Its IUPAC name is N-[[7-[(6-aminopurin-9-yl)methyl]-5-(4-fluorophenyl)-1H-indol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[[7-[(6-aminopurin-9-yl)methyl]-5-(4-fluorophenyl)-1H-indol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
PubChem CID129244708
Molecular FormulaC27H23FN8O2
Molecular Weight510.53 g/mol
Exact Mass510.19
IUPAC NameN-[[7-[(6-aminopurin-9-yl)methyl]-5-(4-fluorophenyl)-1H-indol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
SMILESCc1noc(C)c1C(=O)NCc1cc2cc(-c3ccc(F)cc3)cc(Cn3cnc4c(N)ncnc43)c2[nH]1
InChIInChI=1S/C27H23FN8O2/c1-14-22(15(2)38-35-14)27(37)30-10-21-9-18-7-17(16-3-5-20(28)6-4-16)8-19(23(18)34-21)11-36-13-33-24-25(29)31-12-32-26(24)36/h3-9,12-13,34H,10-11H2,1-2H3,(H,30,37)(H2,29,31,32)
InChIKeyJQDFXELYGCWQIW-UHFFFAOYSA-N
XLogP4.28
TPSA140.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.53
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-(3,4-difluorophenyl)imidazo[1,2-a]pyridin-7-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 137641691
5-methyl-N-[2-[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1,2-oxazole-4-carboxamide
CID 153636081
5-methyl-N-[2-[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1,2-oxazole-4-carboxamide
CID 153636082
5-methyl-N-[2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1,2-oxazole-4-carboxamide
CID 153636087
3,5-dimethyl-N-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)isoxazole-4-carboxamide
CID 86727999
US11767323, Example 23
CID 162426651
[4-[[[2-(4-Fluorophenyl)imidazo[1,2-a]pyridin-3-yl]amino]methyl]piperidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 45488539
US12473278, Example 9
CID 153636088
US12473278, Example 18
CID 153636089
8-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purin-6-amine
CID 117083525
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]-7H-purin-6-amine
CID 117084695
2-(3,5-dimethyl-1,2-oxazol-4-yl)-9-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117086343

Frequently Asked Questions

What is the IUPAC name of N-[[7-[(6-aminopurin-9-yl)methyl]-5-(4-fluorophenyl)-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-(4-fluorophenyl)-1H-indol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide (CID 129244708) is N-[[7-[(6-aminopurin-9-yl)methyl]-5-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-1H-indol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide is Cc1noc(C)c1C(=O)NCc1cc2cc(-c3ccc(F)cc3)cc(Cn3cnc4c(N)ncnc43)c2[nH]1.
What is the InChIKey of N-[[7-[(6-aminopurin-9-yl)methyl]-5-(4-fluorophenyl)-1H-indol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The InChIKey is JQDFXELYGCWQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN8O2/c1-14-22(15(2)38-35-14)27(37)30-10-21-9-18-7-17(16-3-5-20(28)6-4-16)8-19(23(18)34-21)11-36-13-33-24-25(29)31-12-32-26(24)36/h3-9,12-13,34H,10-11H2,1-2H3,(H,30,37)(H2,29,31,32).
What are the key properties of N-[[7-[(6-aminopurin-9-yl)methyl]-5-(4-fluorophenyl)-1H-indol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
N-[[7-[(6-aminopurin-9-yl)methyl]-5-(4-fluorophenyl)-1H-indol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide has a molecular weight of 510.53 g/mol, XLogP of 4.28, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-[(6-aminopurin-9-yl)methyl]-5-(4-fluorophenyl)-1H-indol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 129244708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).