4-[[6-[3,5-bis(trifluoromethyl)anilino]-9-ethylpurin-2-yl]amino]cyclohexan-1-ol

C21H22F6N6O — CID 21039975

IUPAC4-[[6-[3,5-bis(trifluoromethyl)anilino]-9-ethylpurin-2-yl]amino]cyclohexan-1-ol
SMILESCCn1cnc2c(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc(NC3CCC(O)CC3)nc21
InChIInChI=1S/C21H22F6N6O/c1-2-33-10-28-16-17(31-19(32-18(16)33)30-13-3-5-15(34)6-4-13)29-14-8-11(20(22,23)24)7-12(9-14)21(25,26)27/h7-10,13,15,34H,2-6H2,1H3,(H2,29,30,31,32)
InChIKeyMVUGGALLMXEHCN-UHFFFAOYSA-N
MW488.44 g/mol
LogP5.34
Rot. Bonds5

About 4-[[6-[3,5-bis(trifluoromethyl)anilino]-9-ethylpurin-2-yl]amino]cyclohexan-1-ol

4-[[6-[3,5-bis(trifluoromethyl)anilino]-9-ethylpurin-2-yl]amino]cyclohexan-1-ol (PubChem CID 21039975) has the molecular formula C21H22F6N6O and a molecular weight of 488.44 g/mol. Its IUPAC name is 4-[[6-[3,5-bis(trifluoromethyl)anilino]-9-ethylpurin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[6-[3,5-bis(trifluoromethyl)anilino]-9-ethylpurin-2-yl]amino]cyclohexan-1-ol
PubChem CID21039975
Molecular FormulaC21H22F6N6O
Molecular Weight488.44 g/mol
Exact Mass488.18
IUPAC Name4-[[6-[3,5-bis(trifluoromethyl)anilino]-9-ethylpurin-2-yl]amino]cyclohexan-1-ol
SMILESCCn1cnc2c(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc(NC3CCC(O)CC3)nc21
InChIInChI=1S/C21H22F6N6O/c1-2-33-10-28-16-17(31-19(32-18(16)33)30-13-3-5-15(34)6-4-13)29-14-8-11(20(22,23)24)7-12(9-14)21(25,26)27/h7-10,13,15,34H,2-6H2,1H3,(H2,29,30,31,32)
InChIKeyMVUGGALLMXEHCN-UHFFFAOYSA-N
XLogP5.34
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.44
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[6-[3,5-bis(trifluoromethyl)anilino]-9-ethylpurin-2-yl]amino]cyclohexan-1-ol with MolForge

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Related Compounds

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CID 160355
Fadraciclib
CID 24983461
2-(1-Ethyl-2-hydroxyethylamino)-6-benzylamino-9-isopropylpurine
CID 5097
(2~{R})-2-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol
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3-(6-Amino-purin-9-yl)-7-phenyl-heptan-2-ol
CID 10404061
3-(6-Amino-purin-9-yl)-6-phenyl-hexan-2-ol
CID 10543066
3-(6-Amino-purin-9-yl)-8-phenyl-octan-2-ol
CID 10593196
Bohemine
CID 2422
2-((6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl)amino)ethan-1-ol
CID 6610355
(2R)-2-{[6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl]amino}-2-phenylethan-1-ol
CID 6538920
2,6,9-Trisubstituted purine deriv. 18
CID 6538923
(2R)-2-{[6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl]amino}propan-1-ol
CID 6538924

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[3,5-bis(trifluoromethyl)anilino]-9-ethylpurin-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[6-[3,5-bis(trifluoromethyl)anilino]-9-ethylpurin-2-yl]amino]cyclohexan-1-ol (CID 21039975) is 4-[[6-[3,5-bis(trifluoromethyl)anilino]-9-ethylpurin-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[6-[3,5-bis(trifluoromethyl)anilino]-9-ethylpurin-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[6-[3,5-bis(trifluoromethyl)anilino]-9-ethylpurin-2-yl]amino]cyclohexan-1-ol is CCn1cnc2c(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc(NC3CCC(O)CC3)nc21.
What is the InChIKey of 4-[[6-[3,5-bis(trifluoromethyl)anilino]-9-ethylpurin-2-yl]amino]cyclohexan-1-ol?
The InChIKey is MVUGGALLMXEHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F6N6O/c1-2-33-10-28-16-17(31-19(32-18(16)33)30-13-3-5-15(34)6-4-13)29-14-8-11(20(22,23)24)7-12(9-14)21(25,26)27/h7-10,13,15,34H,2-6H2,1H3,(H2,29,30,31,32).
What are the key properties of 4-[[6-[3,5-bis(trifluoromethyl)anilino]-9-ethylpurin-2-yl]amino]cyclohexan-1-ol?
4-[[6-[3,5-bis(trifluoromethyl)anilino]-9-ethylpurin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 488.44 g/mol, XLogP of 5.34, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[3,5-bis(trifluoromethyl)anilino]-9-ethylpurin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 21039975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).