2-[[4-[9-propan-2-yl-6-[(6-pyridin-3-yl-3-pyridinyl)methylamino]purin-2-yl]-2-pyridinyl]amino]ethanol

C26H27N9O — CID 168994699

IUPAC2-[[4-[9-propan-2-yl-6-[(6-pyridin-3-yl-3-pyridinyl)methylamino]purin-2-yl]-2-pyridinyl]amino]ethanol
SMILESCC(C)n1cnc2c(NCc3ccc(-c4cccnc4)nc3)nc(-c3ccnc(NCCO)c3)nc21
InChIInChI=1S/C26H27N9O/c1-17(2)35-16-32-23-25(31-14-18-5-6-21(30-13-18)20-4-3-8-27-15-20)33-24(34-26(23)35)19-7-9-28-22(12-19)29-10-11-36/h3-9,12-13,15-17,36H,10-11,14H2,1-2H3,(H,28,29)(H,31,33,34)
InChIKeyLLWSKMIDIURXEL-UHFFFAOYSA-N
MW481.56 g/mol
LogP3.94
Rot. Bonds9

About 2-[[4-[9-propan-2-yl-6-[(6-pyridin-3-yl-3-pyridinyl)methylamino]purin-2-yl]-2-pyridinyl]amino]ethanol

2-[[4-[9-propan-2-yl-6-[(6-pyridin-3-yl-3-pyridinyl)methylamino]purin-2-yl]-2-pyridinyl]amino]ethanol (PubChem CID 168994699) has the molecular formula C26H27N9O and a molecular weight of 481.56 g/mol. Its IUPAC name is 2-[[4-[9-propan-2-yl-6-[(6-pyridin-3-yl-3-pyridinyl)methylamino]purin-2-yl]-2-pyridinyl]amino]ethanol.

Molecular Properties

Compound Name2-[[4-[9-propan-2-yl-6-[(6-pyridin-3-yl-3-pyridinyl)methylamino]purin-2-yl]-2-pyridinyl]amino]ethanol
PubChem CID168994699
Molecular FormulaC26H27N9O
Molecular Weight481.56 g/mol
Exact Mass481.23
IUPAC Name2-[[4-[9-propan-2-yl-6-[(6-pyridin-3-yl-3-pyridinyl)methylamino]purin-2-yl]-2-pyridinyl]amino]ethanol
SMILESCC(C)n1cnc2c(NCc3ccc(-c4cccnc4)nc3)nc(-c3ccnc(NCCO)c3)nc21
InChIInChI=1S/C26H27N9O/c1-17(2)35-16-32-23-25(31-14-18-5-6-21(30-13-18)20-4-3-8-27-15-20)33-24(34-26(23)35)19-7-9-28-22(12-19)29-10-11-36/h3-9,12-13,15-17,36H,10-11,14H2,1-2H3,(H,28,29)(H,31,33,34)
InChIKeyLLWSKMIDIURXEL-UHFFFAOYSA-N
XLogP3.94
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[9-propan-2-yl-6-[(6-pyridin-3-yl-3-pyridinyl)methylamino]purin-2-yl]-2-pyridinyl]amino]ethanol?
The IUPAC name of 2-[[4-[9-propan-2-yl-6-[(6-pyridin-3-yl-3-pyridinyl)methylamino]purin-2-yl]-2-pyridinyl]amino]ethanol (CID 168994699) is 2-[[4-[9-propan-2-yl-6-[(6-pyridin-3-yl-3-pyridinyl)methylamino]purin-2-yl]-2-pyridinyl]amino]ethanol.
What is the SMILES notation for 2-[[4-[9-propan-2-yl-6-[(6-pyridin-3-yl-3-pyridinyl)methylamino]purin-2-yl]-2-pyridinyl]amino]ethanol?
The canonical SMILES for 2-[[4-[9-propan-2-yl-6-[(6-pyridin-3-yl-3-pyridinyl)methylamino]purin-2-yl]-2-pyridinyl]amino]ethanol is CC(C)n1cnc2c(NCc3ccc(-c4cccnc4)nc3)nc(-c3ccnc(NCCO)c3)nc21.
What is the InChIKey of 2-[[4-[9-propan-2-yl-6-[(6-pyridin-3-yl-3-pyridinyl)methylamino]purin-2-yl]-2-pyridinyl]amino]ethanol?
The InChIKey is LLWSKMIDIURXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N9O/c1-17(2)35-16-32-23-25(31-14-18-5-6-21(30-13-18)20-4-3-8-27-15-20)33-24(34-26(23)35)19-7-9-28-22(12-19)29-10-11-36/h3-9,12-13,15-17,36H,10-11,14H2,1-2H3,(H,28,29)(H,31,33,34).
What are the key properties of 2-[[4-[9-propan-2-yl-6-[(6-pyridin-3-yl-3-pyridinyl)methylamino]purin-2-yl]-2-pyridinyl]amino]ethanol?
2-[[4-[9-propan-2-yl-6-[(6-pyridin-3-yl-3-pyridinyl)methylamino]purin-2-yl]-2-pyridinyl]amino]ethanol has a molecular weight of 481.56 g/mol, XLogP of 3.94, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[9-propan-2-yl-6-[(6-pyridin-3-yl-3-pyridinyl)methylamino]purin-2-yl]-2-pyridinyl]amino]ethanol is sourced from PubChem (CID 168994699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).