[2-[[8-(2,6-dichlorophenyl)-7H-purin-6-yl]amino]-4-pyridinyl]-(3-hydroxyazetidin-1-yl)methanone

C20H15Cl2N7O2 — CID 67383525

IUPAC[2-[[8-(2,6-dichlorophenyl)-7H-purin-6-yl]amino]-4-pyridinyl]-(3-hydroxyazetidin-1-yl)methanone
SMILESO=C(c1ccnc(Nc2ncnc3nc(-c4c(Cl)cccc4Cl)[nH]c23)c1)N1CC(O)C1
InChIInChI=1S/C20H15Cl2N7O2/c21-12-2-1-3-13(22)15(12)17-27-16-18(24-9-25-19(16)28-17)26-14-6-10(4-5-23-14)20(31)29-7-11(30)8-29/h1-6,9,11,30H,7-8H2,(H2,23,24,25,26,27,28)
InChIKeyXYOCFZIYOCWHPY-UHFFFAOYSA-N
MW456.29 g/mol
LogP3.28
Rot. Bonds4

About [2-[[8-(2,6-dichlorophenyl)-7H-purin-6-yl]amino]-4-pyridinyl]-(3-hydroxyazetidin-1-yl)methanone

[2-[[8-(2,6-dichlorophenyl)-7H-purin-6-yl]amino]-4-pyridinyl]-(3-hydroxyazetidin-1-yl)methanone (PubChem CID 67383525) has the molecular formula C20H15Cl2N7O2 and a molecular weight of 456.29 g/mol. Its IUPAC name is [2-[[8-(2,6-dichlorophenyl)-7H-purin-6-yl]amino]-4-pyridinyl]-(3-hydroxyazetidin-1-yl)methanone.

Molecular Properties

Compound Name[2-[[8-(2,6-dichlorophenyl)-7H-purin-6-yl]amino]-4-pyridinyl]-(3-hydroxyazetidin-1-yl)methanone
PubChem CID67383525
Molecular FormulaC20H15Cl2N7O2
Molecular Weight456.29 g/mol
Exact Mass455.07
IUPAC Name[2-[[8-(2,6-dichlorophenyl)-7H-purin-6-yl]amino]-4-pyridinyl]-(3-hydroxyazetidin-1-yl)methanone
SMILESO=C(c1ccnc(Nc2ncnc3nc(-c4c(Cl)cccc4Cl)[nH]c23)c1)N1CC(O)C1
InChIInChI=1S/C20H15Cl2N7O2/c21-12-2-1-3-13(22)15(12)17-27-16-18(24-9-25-19(16)28-17)26-14-6-10(4-5-23-14)20(31)29-7-11(30)8-29/h1-6,9,11,30H,7-8H2,(H2,23,24,25,26,27,28)
InChIKeyXYOCFZIYOCWHPY-UHFFFAOYSA-N
XLogP3.28
TPSA119.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.29
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[[8-(2,6-dichlorophenyl)-7H-purin-6-yl]amino]-4-pyridinyl]-(3-hydroxyazetidin-1-yl)methanone?
The IUPAC name of [2-[[8-(2,6-dichlorophenyl)-7H-purin-6-yl]amino]-4-pyridinyl]-(3-hydroxyazetidin-1-yl)methanone (CID 67383525) is [2-[[8-(2,6-dichlorophenyl)-7H-purin-6-yl]amino]-4-pyridinyl]-(3-hydroxyazetidin-1-yl)methanone.
What is the SMILES notation for [2-[[8-(2,6-dichlorophenyl)-7H-purin-6-yl]amino]-4-pyridinyl]-(3-hydroxyazetidin-1-yl)methanone?
The canonical SMILES for [2-[[8-(2,6-dichlorophenyl)-7H-purin-6-yl]amino]-4-pyridinyl]-(3-hydroxyazetidin-1-yl)methanone is O=C(c1ccnc(Nc2ncnc3nc(-c4c(Cl)cccc4Cl)[nH]c23)c1)N1CC(O)C1.
What is the InChIKey of [2-[[8-(2,6-dichlorophenyl)-7H-purin-6-yl]amino]-4-pyridinyl]-(3-hydroxyazetidin-1-yl)methanone?
The InChIKey is XYOCFZIYOCWHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N7O2/c21-12-2-1-3-13(22)15(12)17-27-16-18(24-9-25-19(16)28-17)26-14-6-10(4-5-23-14)20(31)29-7-11(30)8-29/h1-6,9,11,30H,7-8H2,(H2,23,24,25,26,27,28).
What are the key properties of [2-[[8-(2,6-dichlorophenyl)-7H-purin-6-yl]amino]-4-pyridinyl]-(3-hydroxyazetidin-1-yl)methanone?
[2-[[8-(2,6-dichlorophenyl)-7H-purin-6-yl]amino]-4-pyridinyl]-(3-hydroxyazetidin-1-yl)methanone has a molecular weight of 456.29 g/mol, XLogP of 3.28, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[8-(2,6-dichlorophenyl)-7H-purin-6-yl]amino]-4-pyridinyl]-(3-hydroxyazetidin-1-yl)methanone is sourced from PubChem (CID 67383525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).