2-[2-[9-propan-2-yl-6-[(6-pyridin-3-yl-3-pyridinyl)methylamino]purin-2-yl]anilino]ethanol

C27H28N8O — CID 168994690

IUPAC2-[2-[9-propan-2-yl-6-[(6-pyridin-3-yl-3-pyridinyl)methylamino]purin-2-yl]anilino]ethanol
SMILESCC(C)n1cnc2c(NCc3ccc(-c4cccnc4)nc3)nc(-c3ccccc3NCCO)nc21
InChIInChI=1S/C27H28N8O/c1-18(2)35-17-32-24-26(31-15-19-9-10-22(30-14-19)20-6-5-11-28-16-20)33-25(34-27(24)35)21-7-3-4-8-23(21)29-12-13-36/h3-11,14,16-18,29,36H,12-13,15H2,1-2H3,(H,31,33,34)
InChIKeyZFEMNGGABWSICR-UHFFFAOYSA-N
MW480.58 g/mol
LogP4.55
Rot. Bonds9

About 2-[2-[9-propan-2-yl-6-[(6-pyridin-3-yl-3-pyridinyl)methylamino]purin-2-yl]anilino]ethanol

2-[2-[9-propan-2-yl-6-[(6-pyridin-3-yl-3-pyridinyl)methylamino]purin-2-yl]anilino]ethanol (PubChem CID 168994690) has the molecular formula C27H28N8O and a molecular weight of 480.58 g/mol. Its IUPAC name is 2-[2-[9-propan-2-yl-6-[(6-pyridin-3-yl-3-pyridinyl)methylamino]purin-2-yl]anilino]ethanol.

Molecular Properties

Compound Name2-[2-[9-propan-2-yl-6-[(6-pyridin-3-yl-3-pyridinyl)methylamino]purin-2-yl]anilino]ethanol
PubChem CID168994690
Molecular FormulaC27H28N8O
Molecular Weight480.58 g/mol
Exact Mass480.24
IUPAC Name2-[2-[9-propan-2-yl-6-[(6-pyridin-3-yl-3-pyridinyl)methylamino]purin-2-yl]anilino]ethanol
SMILESCC(C)n1cnc2c(NCc3ccc(-c4cccnc4)nc3)nc(-c3ccccc3NCCO)nc21
InChIInChI=1S/C27H28N8O/c1-18(2)35-17-32-24-26(31-15-19-9-10-22(30-14-19)20-6-5-11-28-16-20)33-25(34-27(24)35)21-7-3-4-8-23(21)29-12-13-36/h3-11,14,16-18,29,36H,12-13,15H2,1-2H3,(H,31,33,34)
InChIKeyZFEMNGGABWSICR-UHFFFAOYSA-N
XLogP4.55
TPSA113.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.58
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[9-propan-2-yl-6-[(6-pyridin-3-yl-3-pyridinyl)methylamino]purin-2-yl]anilino]ethanol?
The IUPAC name of 2-[2-[9-propan-2-yl-6-[(6-pyridin-3-yl-3-pyridinyl)methylamino]purin-2-yl]anilino]ethanol (CID 168994690) is 2-[2-[9-propan-2-yl-6-[(6-pyridin-3-yl-3-pyridinyl)methylamino]purin-2-yl]anilino]ethanol.
What is the SMILES notation for 2-[2-[9-propan-2-yl-6-[(6-pyridin-3-yl-3-pyridinyl)methylamino]purin-2-yl]anilino]ethanol?
The canonical SMILES for 2-[2-[9-propan-2-yl-6-[(6-pyridin-3-yl-3-pyridinyl)methylamino]purin-2-yl]anilino]ethanol is CC(C)n1cnc2c(NCc3ccc(-c4cccnc4)nc3)nc(-c3ccccc3NCCO)nc21.
What is the InChIKey of 2-[2-[9-propan-2-yl-6-[(6-pyridin-3-yl-3-pyridinyl)methylamino]purin-2-yl]anilino]ethanol?
The InChIKey is ZFEMNGGABWSICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8O/c1-18(2)35-17-32-24-26(31-15-19-9-10-22(30-14-19)20-6-5-11-28-16-20)33-25(34-27(24)35)21-7-3-4-8-23(21)29-12-13-36/h3-11,14,16-18,29,36H,12-13,15H2,1-2H3,(H,31,33,34).
What are the key properties of 2-[2-[9-propan-2-yl-6-[(6-pyridin-3-yl-3-pyridinyl)methylamino]purin-2-yl]anilino]ethanol?
2-[2-[9-propan-2-yl-6-[(6-pyridin-3-yl-3-pyridinyl)methylamino]purin-2-yl]anilino]ethanol has a molecular weight of 480.58 g/mol, XLogP of 4.55, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[9-propan-2-yl-6-[(6-pyridin-3-yl-3-pyridinyl)methylamino]purin-2-yl]anilino]ethanol is sourced from PubChem (CID 168994690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).