3-[[9-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]purin-2-yl]amino]pentan-2-ol

C20H26F3N7O — CID 71053736

IUPAC3-[[9-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]purin-2-yl]amino]pentan-2-ol
SMILESCCC(Nc1nc(NCc2ccc(C(F)(F)F)nc2)c2ncn(C(C)C)c2n1)C(C)O
InChIInChI=1S/C20H26F3N7O/c1-5-14(12(4)31)27-19-28-17(16-18(29-19)30(10-26-16)11(2)3)25-9-13-6-7-15(24-8-13)20(21,22)23/h6-8,10-12,14,31H,5,9H2,1-4H3,(H2,25,27,28,29)
InChIKeyYFCGHMHGBHKLKH-UHFFFAOYSA-N
MW437.47 g/mol
LogP4.00
Rot. Bonds8

About 3-[[9-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]purin-2-yl]amino]pentan-2-ol

3-[[9-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]purin-2-yl]amino]pentan-2-ol (PubChem CID 71053736) has the molecular formula C20H26F3N7O and a molecular weight of 437.47 g/mol. Its IUPAC name is 3-[[9-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]purin-2-yl]amino]pentan-2-ol.

Molecular Properties

Compound Name3-[[9-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]purin-2-yl]amino]pentan-2-ol
PubChem CID71053736
Molecular FormulaC20H26F3N7O
Molecular Weight437.47 g/mol
Exact Mass437.22
IUPAC Name3-[[9-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]purin-2-yl]amino]pentan-2-ol
SMILESCCC(Nc1nc(NCc2ccc(C(F)(F)F)nc2)c2ncn(C(C)C)c2n1)C(C)O
InChIInChI=1S/C20H26F3N7O/c1-5-14(12(4)31)27-19-28-17(16-18(29-19)30(10-26-16)11(2)3)25-9-13-6-7-15(24-8-13)20(21,22)23/h6-8,10-12,14,31H,5,9H2,1-4H3,(H2,25,27,28,29)
InChIKeyYFCGHMHGBHKLKH-UHFFFAOYSA-N
XLogP4.00
TPSA100.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[9-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]purin-2-yl]amino]pentan-2-ol?
The IUPAC name of 3-[[9-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]purin-2-yl]amino]pentan-2-ol (CID 71053736) is 3-[[9-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]purin-2-yl]amino]pentan-2-ol.
What is the SMILES notation for 3-[[9-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]purin-2-yl]amino]pentan-2-ol?
The canonical SMILES for 3-[[9-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]purin-2-yl]amino]pentan-2-ol is CCC(Nc1nc(NCc2ccc(C(F)(F)F)nc2)c2ncn(C(C)C)c2n1)C(C)O.
What is the InChIKey of 3-[[9-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]purin-2-yl]amino]pentan-2-ol?
The InChIKey is YFCGHMHGBHKLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N7O/c1-5-14(12(4)31)27-19-28-17(16-18(29-19)30(10-26-16)11(2)3)25-9-13-6-7-15(24-8-13)20(21,22)23/h6-8,10-12,14,31H,5,9H2,1-4H3,(H2,25,27,28,29).
What are the key properties of 3-[[9-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]purin-2-yl]amino]pentan-2-ol?
3-[[9-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]purin-2-yl]amino]pentan-2-ol has a molecular weight of 437.47 g/mol, XLogP of 4.00, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[9-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]purin-2-yl]amino]pentan-2-ol is sourced from PubChem (CID 71053736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).