3-[3-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]triazolo[4,5-b]pyrazin-5-yl]oxybenzonitrile

C28H25N9O2 — CID 58289704

IUPAC3-[3-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]triazolo[4,5-b]pyrazin-5-yl]oxybenzonitrile
SMILESN#Cc1cccc(Oc2cnc3nnn(Cc4cccc(-c5ncc(OCC6CCNCC6)cn5)c4)c3n2)c1
InChIInChI=1S/C28H25N9O2/c29-13-20-3-2-6-23(12-20)39-25-16-33-27-28(34-25)37(36-35-27)17-21-4-1-5-22(11-21)26-31-14-24(15-32-26)38-18-19-7-9-30-10-8-19/h1-6,11-12,14-16,19,30H,7-10,17-18H2
InChIKeyGWZLHZSYSHIJAJ-UHFFFAOYSA-N
MW519.57 g/mol
LogP3.77
Rot. Bonds8

About 3-[3-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]triazolo[4,5-b]pyrazin-5-yl]oxybenzonitrile

3-[3-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]triazolo[4,5-b]pyrazin-5-yl]oxybenzonitrile (PubChem CID 58289704) has the molecular formula C28H25N9O2 and a molecular weight of 519.57 g/mol. Its IUPAC name is 3-[3-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]triazolo[4,5-b]pyrazin-5-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-[3-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]triazolo[4,5-b]pyrazin-5-yl]oxybenzonitrile
PubChem CID58289704
Molecular FormulaC28H25N9O2
Molecular Weight519.57 g/mol
Exact Mass519.21
IUPAC Name3-[3-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]triazolo[4,5-b]pyrazin-5-yl]oxybenzonitrile
SMILESN#Cc1cccc(Oc2cnc3nnn(Cc4cccc(-c5ncc(OCC6CCNCC6)cn5)c4)c3n2)c1
InChIInChI=1S/C28H25N9O2/c29-13-20-3-2-6-23(12-20)39-25-16-33-27-28(34-25)37(36-35-27)17-21-4-1-5-22(11-21)26-31-14-24(15-32-26)38-18-19-7-9-30-10-8-19/h1-6,11-12,14-16,19,30H,7-10,17-18H2
InChIKeyGWZLHZSYSHIJAJ-UHFFFAOYSA-N
XLogP3.77
TPSA136.55 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.57
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]triazolo[4,5-b]pyrazin-5-yl]oxybenzonitrile?
The IUPAC name of 3-[3-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]triazolo[4,5-b]pyrazin-5-yl]oxybenzonitrile (CID 58289704) is 3-[3-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]triazolo[4,5-b]pyrazin-5-yl]oxybenzonitrile.
What is the SMILES notation for 3-[3-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]triazolo[4,5-b]pyrazin-5-yl]oxybenzonitrile?
The canonical SMILES for 3-[3-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]triazolo[4,5-b]pyrazin-5-yl]oxybenzonitrile is N#Cc1cccc(Oc2cnc3nnn(Cc4cccc(-c5ncc(OCC6CCNCC6)cn5)c4)c3n2)c1.
What is the InChIKey of 3-[3-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]triazolo[4,5-b]pyrazin-5-yl]oxybenzonitrile?
The InChIKey is GWZLHZSYSHIJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N9O2/c29-13-20-3-2-6-23(12-20)39-25-16-33-27-28(34-25)37(36-35-27)17-21-4-1-5-22(11-21)26-31-14-24(15-32-26)38-18-19-7-9-30-10-8-19/h1-6,11-12,14-16,19,30H,7-10,17-18H2.
What are the key properties of 3-[3-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]triazolo[4,5-b]pyrazin-5-yl]oxybenzonitrile?
3-[3-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]triazolo[4,5-b]pyrazin-5-yl]oxybenzonitrile has a molecular weight of 519.57 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]triazolo[4,5-b]pyrazin-5-yl]oxybenzonitrile is sourced from PubChem (CID 58289704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).