4-[6-amino-2-[4-(trifluoromethyl)phenyl]purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide

C26H25F3N6O2 — CID 134214691

IUPAC4-[6-amino-2-[4-(trifluoromethyl)phenyl]purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide
SMILESCOc1cccc(NC(=O)C2CCC(n3cnc4c(N)nc(-c5ccc(C(F)(F)F)cc5)nc43)CC2)c1
InChIInChI=1S/C26H25F3N6O2/c1-37-20-4-2-3-18(13-20)32-25(36)16-7-11-19(12-8-16)35-14-31-21-22(30)33-23(34-24(21)35)15-5-9-17(10-6-15)26(27,28)29/h2-6,9-10,13-14,16,19H,7-8,11-12H2,1H3,(H,32,36)(H2,30,33,34)
InChIKeyBJEPPMULXPWEAM-UHFFFAOYSA-N
MW510.52 g/mol
LogP5.47
Rot. Bonds5

About 4-[6-amino-2-[4-(trifluoromethyl)phenyl]purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide

4-[6-amino-2-[4-(trifluoromethyl)phenyl]purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide (PubChem CID 134214691) has the molecular formula C26H25F3N6O2 and a molecular weight of 510.52 g/mol. Its IUPAC name is 4-[6-amino-2-[4-(trifluoromethyl)phenyl]purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[6-amino-2-[4-(trifluoromethyl)phenyl]purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide
PubChem CID134214691
Molecular FormulaC26H25F3N6O2
Molecular Weight510.52 g/mol
Exact Mass510.20
IUPAC Name4-[6-amino-2-[4-(trifluoromethyl)phenyl]purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide
SMILESCOc1cccc(NC(=O)C2CCC(n3cnc4c(N)nc(-c5ccc(C(F)(F)F)cc5)nc43)CC2)c1
InChIInChI=1S/C26H25F3N6O2/c1-37-20-4-2-3-18(13-20)32-25(36)16-7-11-19(12-8-16)35-14-31-21-22(30)33-23(34-24(21)35)15-5-9-17(10-6-15)26(27,28)29/h2-6,9-10,13-14,16,19H,7-8,11-12H2,1H3,(H,32,36)(H2,30,33,34)
InChIKeyBJEPPMULXPWEAM-UHFFFAOYSA-N
XLogP5.47
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.52
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[6-amino-9-[4-[(3-methoxyphenyl)carbamoyl]cyclohexyl]purin-2-yl]benzamide
CID 134214697
4-[6-amino-2-(2-methoxy-4-pyridinyl)purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide
CID 134214617
4-[6-amino-2-(3-phenylmethoxyphenyl)purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide
CID 134214671
4-(6-amino-2-pyridin-4-ylpurin-9-yl)-N-(4-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide
CID 134214734
4-(6-aminopurin-9-yl)-N-(4-methoxyphenyl)cyclohexane-1-carboxamide
CID 166634318
4-(6-aminopurin-9-yl)-N-(3-methylsulfonylphenyl)cyclohexane-1-carboxamide
CID 166628711
4-amino-N-(3-methoxyphenyl)cyclohexane-1-carboxamide
CID 60848992
1-N-(3-methoxyphenyl)-2-N-[4-(trifluoromethyl)phenyl]cyclopropane-1,2-dicarboxamide
CID 109143378
N-[3-[3-methoxy-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]cyclobutanecarboxamide
CID 46134239
N-(3-methoxyphenyl)-1-quinoxalin-2-ylpiperidine-4-carboxamide
CID 16875982
4-N-(2,6-difluorophenyl)-1-N-(3-methoxyphenyl)cyclohexane-1,4-dicarboxamide
CID 109151046
1-(3-methoxyphenyl)-5-oxo-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 46635658

Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-2-[4-(trifluoromethyl)phenyl]purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-[6-amino-2-[4-(trifluoromethyl)phenyl]purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide (CID 134214691) is 4-[6-amino-2-[4-(trifluoromethyl)phenyl]purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[6-amino-2-[4-(trifluoromethyl)phenyl]purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-[6-amino-2-[4-(trifluoromethyl)phenyl]purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide is COc1cccc(NC(=O)C2CCC(n3cnc4c(N)nc(-c5ccc(C(F)(F)F)cc5)nc43)CC2)c1.
What is the InChIKey of 4-[6-amino-2-[4-(trifluoromethyl)phenyl]purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide?
The InChIKey is BJEPPMULXPWEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O2/c1-37-20-4-2-3-18(13-20)32-25(36)16-7-11-19(12-8-16)35-14-31-21-22(30)33-23(34-24(21)35)15-5-9-17(10-6-15)26(27,28)29/h2-6,9-10,13-14,16,19H,7-8,11-12H2,1H3,(H,32,36)(H2,30,33,34).
What are the key properties of 4-[6-amino-2-[4-(trifluoromethyl)phenyl]purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide?
4-[6-amino-2-[4-(trifluoromethyl)phenyl]purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide has a molecular weight of 510.52 g/mol, XLogP of 5.47, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-2-[4-(trifluoromethyl)phenyl]purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 134214691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).