3-chloro-5-[4-[2-[(6-chloropteridin-4-yl)amino]ethyl]phenoxy]pyridine-4-carbonitrile

C20H13Cl2N7O — CID 58174165

IUPAC3-chloro-5-[4-[2-[(6-chloropteridin-4-yl)amino]ethyl]phenoxy]pyridine-4-carbonitrile
SMILESN#Cc1c(Cl)cncc1Oc1ccc(CCNc2ncnc3ncc(Cl)nc23)cc1
InChIInChI=1S/C20H13Cl2N7O/c21-15-8-24-9-16(14(15)7-23)30-13-3-1-12(2-4-13)5-6-25-19-18-20(28-11-27-19)26-10-17(22)29-18/h1-4,8-11H,5-6H2,(H,25,26,27,28)
InChIKeySJKGRTYNJRRWTA-UHFFFAOYSA-N
MW438.28 g/mol
LogP4.44
Rot. Bonds6

About 3-chloro-5-[4-[2-[(6-chloropteridin-4-yl)amino]ethyl]phenoxy]pyridine-4-carbonitrile

3-chloro-5-[4-[2-[(6-chloropteridin-4-yl)amino]ethyl]phenoxy]pyridine-4-carbonitrile (PubChem CID 58174165) has the molecular formula C20H13Cl2N7O and a molecular weight of 438.28 g/mol. Its IUPAC name is 3-chloro-5-[4-[2-[(6-chloropteridin-4-yl)amino]ethyl]phenoxy]pyridine-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-[4-[2-[(6-chloropteridin-4-yl)amino]ethyl]phenoxy]pyridine-4-carbonitrile
PubChem CID58174165
Molecular FormulaC20H13Cl2N7O
Molecular Weight438.28 g/mol
Exact Mass437.06
IUPAC Name3-chloro-5-[4-[2-[(6-chloropteridin-4-yl)amino]ethyl]phenoxy]pyridine-4-carbonitrile
SMILESN#Cc1c(Cl)cncc1Oc1ccc(CCNc2ncnc3ncc(Cl)nc23)cc1
InChIInChI=1S/C20H13Cl2N7O/c21-15-8-24-9-16(14(15)7-23)30-13-3-1-12(2-4-13)5-6-25-19-18-20(28-11-27-19)26-10-17(22)29-18/h1-4,8-11H,5-6H2,(H,25,26,27,28)
InChIKeySJKGRTYNJRRWTA-UHFFFAOYSA-N
XLogP4.44
TPSA109.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.28
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[4-[2-[(6-chloropteridin-4-yl)amino]ethyl]phenoxy]pyridine-4-carbonitrile?
The IUPAC name of 3-chloro-5-[4-[2-[(6-chloropteridin-4-yl)amino]ethyl]phenoxy]pyridine-4-carbonitrile (CID 58174165) is 3-chloro-5-[4-[2-[(6-chloropteridin-4-yl)amino]ethyl]phenoxy]pyridine-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-[4-[2-[(6-chloropteridin-4-yl)amino]ethyl]phenoxy]pyridine-4-carbonitrile?
The canonical SMILES for 3-chloro-5-[4-[2-[(6-chloropteridin-4-yl)amino]ethyl]phenoxy]pyridine-4-carbonitrile is N#Cc1c(Cl)cncc1Oc1ccc(CCNc2ncnc3ncc(Cl)nc23)cc1.
What is the InChIKey of 3-chloro-5-[4-[2-[(6-chloropteridin-4-yl)amino]ethyl]phenoxy]pyridine-4-carbonitrile?
The InChIKey is SJKGRTYNJRRWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2N7O/c21-15-8-24-9-16(14(15)7-23)30-13-3-1-12(2-4-13)5-6-25-19-18-20(28-11-27-19)26-10-17(22)29-18/h1-4,8-11H,5-6H2,(H,25,26,27,28).
What are the key properties of 3-chloro-5-[4-[2-[(6-chloropteridin-4-yl)amino]ethyl]phenoxy]pyridine-4-carbonitrile?
3-chloro-5-[4-[2-[(6-chloropteridin-4-yl)amino]ethyl]phenoxy]pyridine-4-carbonitrile has a molecular weight of 438.28 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[4-[2-[(6-chloropteridin-4-yl)amino]ethyl]phenoxy]pyridine-4-carbonitrile is sourced from PubChem (CID 58174165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).