4-[[9-ethyl-6-[4-(trifluoromethyl)anilino]-3,6-dihydropurin-2-yl]amino]cyclohexan-1-ol

C20H25F3N6O — CID 58902518

IUPAC4-[[9-ethyl-6-[4-(trifluoromethyl)anilino]-3,6-dihydropurin-2-yl]amino]cyclohexan-1-ol
SMILESCCn1cnc2c1NC(NC1CCC(O)CC1)=NC2Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H25F3N6O/c1-2-29-11-24-16-17(25-13-5-3-12(4-6-13)20(21,22)23)27-19(28-18(16)29)26-14-7-9-15(30)10-8-14/h3-6,11,14-15,17,25,30H,2,7-10H2,1H3,(H2,26,27,28)
InChIKeyDLGZKINWJFPMPG-UHFFFAOYSA-N
MW422.46 g/mol
LogP3.71
Rot. Bonds4

About 4-[[9-ethyl-6-[4-(trifluoromethyl)anilino]-3,6-dihydropurin-2-yl]amino]cyclohexan-1-ol

4-[[9-ethyl-6-[4-(trifluoromethyl)anilino]-3,6-dihydropurin-2-yl]amino]cyclohexan-1-ol (PubChem CID 58902518) has the molecular formula C20H25F3N6O and a molecular weight of 422.46 g/mol. Its IUPAC name is 4-[[9-ethyl-6-[4-(trifluoromethyl)anilino]-3,6-dihydropurin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[9-ethyl-6-[4-(trifluoromethyl)anilino]-3,6-dihydropurin-2-yl]amino]cyclohexan-1-ol
PubChem CID58902518
Molecular FormulaC20H25F3N6O
Molecular Weight422.46 g/mol
Exact Mass422.20
IUPAC Name4-[[9-ethyl-6-[4-(trifluoromethyl)anilino]-3,6-dihydropurin-2-yl]amino]cyclohexan-1-ol
SMILESCCn1cnc2c1NC(NC1CCC(O)CC1)=NC2Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H25F3N6O/c1-2-29-11-24-16-17(25-13-5-3-12(4-6-13)20(21,22)23)27-19(28-18(16)29)26-14-7-9-15(30)10-8-14/h3-6,11,14-15,17,25,30H,2,7-10H2,1H3,(H2,26,27,28)
InChIKeyDLGZKINWJFPMPG-UHFFFAOYSA-N
XLogP3.71
TPSA86.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[9-ethyl-6-[4-(trifluoromethyl)anilino]-3,6-dihydropurin-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[9-ethyl-6-[4-(trifluoromethyl)anilino]-3,6-dihydropurin-2-yl]amino]cyclohexan-1-ol (CID 58902518) is 4-[[9-ethyl-6-[4-(trifluoromethyl)anilino]-3,6-dihydropurin-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[9-ethyl-6-[4-(trifluoromethyl)anilino]-3,6-dihydropurin-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[9-ethyl-6-[4-(trifluoromethyl)anilino]-3,6-dihydropurin-2-yl]amino]cyclohexan-1-ol is CCn1cnc2c1NC(NC1CCC(O)CC1)=NC2Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-[[9-ethyl-6-[4-(trifluoromethyl)anilino]-3,6-dihydropurin-2-yl]amino]cyclohexan-1-ol?
The InChIKey is DLGZKINWJFPMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N6O/c1-2-29-11-24-16-17(25-13-5-3-12(4-6-13)20(21,22)23)27-19(28-18(16)29)26-14-7-9-15(30)10-8-14/h3-6,11,14-15,17,25,30H,2,7-10H2,1H3,(H2,26,27,28).
What are the key properties of 4-[[9-ethyl-6-[4-(trifluoromethyl)anilino]-3,6-dihydropurin-2-yl]amino]cyclohexan-1-ol?
4-[[9-ethyl-6-[4-(trifluoromethyl)anilino]-3,6-dihydropurin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 422.46 g/mol, XLogP of 3.71, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[9-ethyl-6-[4-(trifluoromethyl)anilino]-3,6-dihydropurin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 58902518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).