(2R)-2-[[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]butan-1-ol

C20H25F3N6O — CID 71459652

IUPAC(2R)-2-[[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]butan-1-ol
SMILESCC[C@H](CO)Nc1nc(NCc2cccc(C(F)(F)F)c2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C20H25F3N6O/c1-4-15(10-30)26-19-27-17(16-18(28-19)29(11-25-16)12(2)3)24-9-13-6-5-7-14(8-13)20(21,22)23/h5-8,11-12,15,30H,4,9-10H2,1-3H3,(H2,24,26,27,28)/t15-/m1/s1
InChIKeyQXGDDAJYIXAKAM-OAHLLOKOSA-N
MW422.46 g/mol
LogP4.22
Rot. Bonds8

About (2R)-2-[[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]butan-1-ol

(2R)-2-[[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]butan-1-ol (PubChem CID 71459652) has the molecular formula C20H25F3N6O and a molecular weight of 422.46 g/mol. Its IUPAC name is (2R)-2-[[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]butan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]butan-1-ol
PubChem CID71459652
Molecular FormulaC20H25F3N6O
Molecular Weight422.46 g/mol
Exact Mass422.20
IUPAC Name(2R)-2-[[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]butan-1-ol
SMILESCC[C@H](CO)Nc1nc(NCc2cccc(C(F)(F)F)c2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C20H25F3N6O/c1-4-15(10-30)26-19-27-17(16-18(28-19)29(11-25-16)12(2)3)24-9-13-6-5-7-14(8-13)20(21,22)23/h5-8,11-12,15,30H,4,9-10H2,1-3H3,(H2,24,26,27,28)/t15-/m1/s1
InChIKeyQXGDDAJYIXAKAM-OAHLLOKOSA-N
XLogP4.22
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]butan-1-ol?
The IUPAC name of (2R)-2-[[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]butan-1-ol (CID 71459652) is (2R)-2-[[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]butan-1-ol.
What is the SMILES notation for (2R)-2-[[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]butan-1-ol?
The canonical SMILES for (2R)-2-[[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]butan-1-ol is CC[C@H](CO)Nc1nc(NCc2cccc(C(F)(F)F)c2)c2ncn(C(C)C)c2n1.
What is the InChIKey of (2R)-2-[[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]butan-1-ol?
The InChIKey is QXGDDAJYIXAKAM-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H25F3N6O/c1-4-15(10-30)26-19-27-17(16-18(28-19)29(11-25-16)12(2)3)24-9-13-6-5-7-14(8-13)20(21,22)23/h5-8,11-12,15,30H,4,9-10H2,1-3H3,(H2,24,26,27,28)/t15-/m1/s1.
What are the key properties of (2R)-2-[[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]butan-1-ol?
(2R)-2-[[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]butan-1-ol has a molecular weight of 422.46 g/mol, XLogP of 4.22, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylamino]purin-2-yl]amino]butan-1-ol is sourced from PubChem (CID 71459652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).