3-[[2-[2-methyl-4-(trifluoromethoxy)anilino]-7H-purin-9-ium-6-yl]amino]cyclohexan-1-ol

C19H22F3N6O2+ — CID 123689014

IUPAC3-[[2-[2-methyl-4-(trifluoromethoxy)anilino]-7H-purin-9-ium-6-yl]amino]cyclohexan-1-ol
SMILESCc1cc(OC(F)(F)F)ccc1Nc1nc(NC2CCCC(O)C2)c2[nH]c[nH+]c2n1
InChIInChI=1S/C19H21F3N6O2/c1-10-7-13(30-19(20,21)22)5-6-14(10)26-18-27-16-15(23-9-24-16)17(28-18)25-11-3-2-4-12(29)8-11/h5-7,9,11-12,29H,2-4,8H2,1H3,(H3,23,24,25,26,27,28)/p+1
InChIKeyLPNKZJYUBFGKMO-UHFFFAOYSA-O
MW423.42 g/mol
LogP3.44
Rot. Bonds5

About 3-[[2-[2-methyl-4-(trifluoromethoxy)anilino]-7H-purin-9-ium-6-yl]amino]cyclohexan-1-ol

3-[[2-[2-methyl-4-(trifluoromethoxy)anilino]-7H-purin-9-ium-6-yl]amino]cyclohexan-1-ol (PubChem CID 123689014) has the molecular formula C19H22F3N6O2+ and a molecular weight of 423.42 g/mol. Its IUPAC name is 3-[[2-[2-methyl-4-(trifluoromethoxy)anilino]-7H-purin-9-ium-6-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name3-[[2-[2-methyl-4-(trifluoromethoxy)anilino]-7H-purin-9-ium-6-yl]amino]cyclohexan-1-ol
PubChem CID123689014
Molecular FormulaC19H22F3N6O2+
Molecular Weight423.42 g/mol
Exact Mass423.18
IUPAC Name3-[[2-[2-methyl-4-(trifluoromethoxy)anilino]-7H-purin-9-ium-6-yl]amino]cyclohexan-1-ol
SMILESCc1cc(OC(F)(F)F)ccc1Nc1nc(NC2CCCC(O)C2)c2[nH]c[nH+]c2n1
InChIInChI=1S/C19H21F3N6O2/c1-10-7-13(30-19(20,21)22)5-6-14(10)26-18-27-16-15(23-9-24-16)17(28-18)25-11-3-2-4-12(29)8-11/h5-7,9,11-12,29H,2-4,8H2,1H3,(H3,23,24,25,26,27,28)/p+1
InChIKeyLPNKZJYUBFGKMO-UHFFFAOYSA-O
XLogP3.44
TPSA109.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-methyl-4-(trifluoromethoxy)anilino]-7H-purin-9-ium-6-yl]amino]cyclohexan-1-ol?
The IUPAC name of 3-[[2-[2-methyl-4-(trifluoromethoxy)anilino]-7H-purin-9-ium-6-yl]amino]cyclohexan-1-ol (CID 123689014) is 3-[[2-[2-methyl-4-(trifluoromethoxy)anilino]-7H-purin-9-ium-6-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 3-[[2-[2-methyl-4-(trifluoromethoxy)anilino]-7H-purin-9-ium-6-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 3-[[2-[2-methyl-4-(trifluoromethoxy)anilino]-7H-purin-9-ium-6-yl]amino]cyclohexan-1-ol is Cc1cc(OC(F)(F)F)ccc1Nc1nc(NC2CCCC(O)C2)c2[nH]c[nH+]c2n1.
What is the InChIKey of 3-[[2-[2-methyl-4-(trifluoromethoxy)anilino]-7H-purin-9-ium-6-yl]amino]cyclohexan-1-ol?
The InChIKey is LPNKZJYUBFGKMO-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21F3N6O2/c1-10-7-13(30-19(20,21)22)5-6-14(10)26-18-27-16-15(23-9-24-16)17(28-18)25-11-3-2-4-12(29)8-11/h5-7,9,11-12,29H,2-4,8H2,1H3,(H3,23,24,25,26,27,28)/p+1.
What are the key properties of 3-[[2-[2-methyl-4-(trifluoromethoxy)anilino]-7H-purin-9-ium-6-yl]amino]cyclohexan-1-ol?
3-[[2-[2-methyl-4-(trifluoromethoxy)anilino]-7H-purin-9-ium-6-yl]amino]cyclohexan-1-ol has a molecular weight of 423.42 g/mol, XLogP of 3.44, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-methyl-4-(trifluoromethoxy)anilino]-7H-purin-9-ium-6-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 123689014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).