1-[8-propan-2-yl-6-[4-(trifluoromethyl)anilino]-7H-purin-2-yl]piperidin-4-ol

C20H23F3N6O — CID 22901328

IUPAC1-[8-propan-2-yl-6-[4-(trifluoromethyl)anilino]-7H-purin-2-yl]piperidin-4-ol
SMILESCC(C)c1nc2nc(N3CCC(O)CC3)nc(Nc3ccc(C(F)(F)F)cc3)c2[nH]1
InChIInChI=1S/C20H23F3N6O/c1-11(2)16-25-15-17(24-13-5-3-12(4-6-13)20(21,22)23)27-19(28-18(15)26-16)29-9-7-14(30)8-10-29/h3-6,11,14,30H,7-10H2,1-2H3,(H2,24,25,26,27,28)
InChIKeyQTUCOLTUVVJUAE-UHFFFAOYSA-N
MW420.44 g/mol
LogP4.20
Rot. Bonds4

About 1-[8-propan-2-yl-6-[4-(trifluoromethyl)anilino]-7H-purin-2-yl]piperidin-4-ol

1-[8-propan-2-yl-6-[4-(trifluoromethyl)anilino]-7H-purin-2-yl]piperidin-4-ol (PubChem CID 22901328) has the molecular formula C20H23F3N6O and a molecular weight of 420.44 g/mol. Its IUPAC name is 1-[8-propan-2-yl-6-[4-(trifluoromethyl)anilino]-7H-purin-2-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-[8-propan-2-yl-6-[4-(trifluoromethyl)anilino]-7H-purin-2-yl]piperidin-4-ol
PubChem CID22901328
Molecular FormulaC20H23F3N6O
Molecular Weight420.44 g/mol
Exact Mass420.19
IUPAC Name1-[8-propan-2-yl-6-[4-(trifluoromethyl)anilino]-7H-purin-2-yl]piperidin-4-ol
SMILESCC(C)c1nc2nc(N3CCC(O)CC3)nc(Nc3ccc(C(F)(F)F)cc3)c2[nH]1
InChIInChI=1S/C20H23F3N6O/c1-11(2)16-25-15-17(24-13-5-3-12(4-6-13)20(21,22)23)27-19(28-18(15)26-16)29-9-7-14(30)8-10-29/h3-6,11,14,30H,7-10H2,1-2H3,(H2,24,25,26,27,28)
InChIKeyQTUCOLTUVVJUAE-UHFFFAOYSA-N
XLogP4.20
TPSA89.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[8-propan-2-yl-6-[4-(trifluoromethyl)anilino]-7H-purin-2-yl]piperidin-4-ol?
The IUPAC name of 1-[8-propan-2-yl-6-[4-(trifluoromethyl)anilino]-7H-purin-2-yl]piperidin-4-ol (CID 22901328) is 1-[8-propan-2-yl-6-[4-(trifluoromethyl)anilino]-7H-purin-2-yl]piperidin-4-ol.
What is the SMILES notation for 1-[8-propan-2-yl-6-[4-(trifluoromethyl)anilino]-7H-purin-2-yl]piperidin-4-ol?
The canonical SMILES for 1-[8-propan-2-yl-6-[4-(trifluoromethyl)anilino]-7H-purin-2-yl]piperidin-4-ol is CC(C)c1nc2nc(N3CCC(O)CC3)nc(Nc3ccc(C(F)(F)F)cc3)c2[nH]1.
What is the InChIKey of 1-[8-propan-2-yl-6-[4-(trifluoromethyl)anilino]-7H-purin-2-yl]piperidin-4-ol?
The InChIKey is QTUCOLTUVVJUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N6O/c1-11(2)16-25-15-17(24-13-5-3-12(4-6-13)20(21,22)23)27-19(28-18(15)26-16)29-9-7-14(30)8-10-29/h3-6,11,14,30H,7-10H2,1-2H3,(H2,24,25,26,27,28).
What are the key properties of 1-[8-propan-2-yl-6-[4-(trifluoromethyl)anilino]-7H-purin-2-yl]piperidin-4-ol?
1-[8-propan-2-yl-6-[4-(trifluoromethyl)anilino]-7H-purin-2-yl]piperidin-4-ol has a molecular weight of 420.44 g/mol, XLogP of 4.20, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-propan-2-yl-6-[4-(trifluoromethyl)anilino]-7H-purin-2-yl]piperidin-4-ol is sourced from PubChem (CID 22901328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).