2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]ethanol

C22H25N7O — CID 70219818

IUPAC2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]ethanol
SMILESCC(C)n1cnc2c(NCc3ccc(-c4ccccn4)cc3)nc(NCCO)nc21
InChIInChI=1S/C22H25N7O/c1-15(2)29-14-26-19-20(27-22(24-11-12-30)28-21(19)29)25-13-16-6-8-17(9-7-16)18-5-3-4-10-23-18/h3-10,14-15,30H,11-13H2,1-2H3,(H2,24,25,27,28)
InChIKeyLPZRMFGKSUEFMI-UHFFFAOYSA-N
MW403.49 g/mol
LogP3.49
Rot. Bonds8

About 2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]ethanol

2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]ethanol (PubChem CID 70219818) has the molecular formula C22H25N7O and a molecular weight of 403.49 g/mol. Its IUPAC name is 2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]ethanol
PubChem CID70219818
Molecular FormulaC22H25N7O
Molecular Weight403.49 g/mol
Exact Mass403.21
IUPAC Name2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]ethanol
SMILESCC(C)n1cnc2c(NCc3ccc(-c4ccccn4)cc3)nc(NCCO)nc21
InChIInChI=1S/C22H25N7O/c1-15(2)29-14-26-19-20(27-22(24-11-12-30)28-21(19)29)25-13-16-6-8-17(9-7-16)18-5-3-4-10-23-18/h3-10,14-15,30H,11-13H2,1-2H3,(H2,24,25,27,28)
InChIKeyLPZRMFGKSUEFMI-UHFFFAOYSA-N
XLogP3.49
TPSA100.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]ethanol?
The IUPAC name of 2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]ethanol (CID 70219818) is 2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]ethanol.
What is the SMILES notation for 2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]ethanol?
The canonical SMILES for 2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]ethanol is CC(C)n1cnc2c(NCc3ccc(-c4ccccn4)cc3)nc(NCCO)nc21.
What is the InChIKey of 2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]ethanol?
The InChIKey is LPZRMFGKSUEFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O/c1-15(2)29-14-26-19-20(27-22(24-11-12-30)28-21(19)29)25-13-16-6-8-17(9-7-16)18-5-3-4-10-23-18/h3-10,14-15,30H,11-13H2,1-2H3,(H2,24,25,27,28).
What are the key properties of 2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]ethanol?
2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]ethanol has a molecular weight of 403.49 g/mol, XLogP of 3.49, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]ethanol is sourced from PubChem (CID 70219818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).