ethyl 1-methyl-4-[2-(oxan-4-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxylate

C26H31F3N6O3 — CID 126569389

IUPACethyl 1-methyl-4-[2-(oxan-4-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(C)CCC(n2c(Nc3c(F)cc(F)cc3F)nc3cnc(NC4CCOCC4)nc32)CC1
InChIInChI=1S/C26H31F3N6O3/c1-3-38-23(36)26(2)8-4-17(5-9-26)35-22-20(14-30-24(34-22)31-16-6-10-37-11-7-16)32-25(35)33-21-18(28)12-15(27)13-19(21)29/h12-14,16-17H,3-11H2,1-2H3,(H,32,33)(H,30,31,34)
InChIKeyBZNFRWDDVNXMPE-UHFFFAOYSA-N
MW532.57 g/mol
LogP5.26
Rot. Bonds7

About ethyl 1-methyl-4-[2-(oxan-4-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxylate

ethyl 1-methyl-4-[2-(oxan-4-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxylate (PubChem CID 126569389) has the molecular formula C26H31F3N6O3 and a molecular weight of 532.57 g/mol. Its IUPAC name is ethyl 1-methyl-4-[2-(oxan-4-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-4-[2-(oxan-4-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxylate
PubChem CID126569389
Molecular FormulaC26H31F3N6O3
Molecular Weight532.57 g/mol
Exact Mass532.24
IUPAC Nameethyl 1-methyl-4-[2-(oxan-4-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(C)CCC(n2c(Nc3c(F)cc(F)cc3F)nc3cnc(NC4CCOCC4)nc32)CC1
InChIInChI=1S/C26H31F3N6O3/c1-3-38-23(36)26(2)8-4-17(5-9-26)35-22-20(14-30-24(34-22)31-16-6-10-37-11-7-16)32-25(35)33-21-18(28)12-15(27)13-19(21)29/h12-14,16-17H,3-11H2,1-2H3,(H,32,33)(H,30,31,34)
InChIKeyBZNFRWDDVNXMPE-UHFFFAOYSA-N
XLogP5.26
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.57
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 1-methyl-4-[2-(oxan-4-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

4-[2-(oxepan-4-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 121253376
4-[8-(2-chloro-4,6-difluoroanilino)-2-[[(2S,4S)-2-fluorooxan-4-yl]amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide
CID 140709299
4-[2-(cyclobutylamino)-8-(2,6-dichloro-4-fluoroanilino)purin-9-yl]-1-methylcyclohexane-1-carboxamide
CID 121254570
ethyl 4-[[5-amino-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylate
CID 126569396
4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol;sulfane
CID 160960885
4-[2-[[(3R)-3-hydroxy-4,4-dimethylcyclohexyl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 121261058
4-[[9-(2-methoxyspiro[2.5]octan-6-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol
CID 143262169
1-deuterio-4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol
CID 53244734
4-[2-[[(2S,4S)-2-fluorooxan-4-yl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 140709283
morpholin-4-yl-[4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexyl]methanone
CID 70331048
4-[8-(4-chloro-2,6-difluoroanilino)-2-(oxepan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide
CID 121253491
methane;2-[4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexyl]propan-2-ol
CID 157087166

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-4-[2-(oxan-4-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-methyl-4-[2-(oxan-4-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxylate (CID 126569389) is ethyl 1-methyl-4-[2-(oxan-4-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-methyl-4-[2-(oxan-4-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-methyl-4-[2-(oxan-4-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxylate is CCOC(=O)C1(C)CCC(n2c(Nc3c(F)cc(F)cc3F)nc3cnc(NC4CCOCC4)nc32)CC1.
What is the InChIKey of ethyl 1-methyl-4-[2-(oxan-4-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxylate?
The InChIKey is BZNFRWDDVNXMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N6O3/c1-3-38-23(36)26(2)8-4-17(5-9-26)35-22-20(14-30-24(34-22)31-16-6-10-37-11-7-16)32-25(35)33-21-18(28)12-15(27)13-19(21)29/h12-14,16-17H,3-11H2,1-2H3,(H,32,33)(H,30,31,34).
What are the key properties of ethyl 1-methyl-4-[2-(oxan-4-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxylate?
ethyl 1-methyl-4-[2-(oxan-4-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxylate has a molecular weight of 532.57 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-4-[2-(oxan-4-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 126569389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).