3-[5-amino-2-[(6-methyl-2-pyridinyl)methoxy]-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile

C23H17N9O — CID 139508838

IUPAC3-[5-amino-2-[(6-methyl-2-pyridinyl)methoxy]-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile
SMILESCc1cccc(COc2nc3c(-c4ccncn4)c(-c4cccc(C#N)c4)nc(N)n3n2)n1
InChIInChI=1S/C23H17N9O/c1-14-4-2-7-17(28-14)12-33-23-30-21-19(18-8-9-26-13-27-18)20(29-22(25)32(21)31-23)16-6-3-5-15(10-16)11-24/h2-10,13H,12H2,1H3,(H2,25,29)
InChIKeyKPOVHVIXAKFYNP-UHFFFAOYSA-N
MW435.45 g/mol
LogP2.98
Rot. Bonds5

About 3-[5-amino-2-[(6-methyl-2-pyridinyl)methoxy]-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile

3-[5-amino-2-[(6-methyl-2-pyridinyl)methoxy]-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile (PubChem CID 139508838) has the molecular formula C23H17N9O and a molecular weight of 435.45 g/mol. Its IUPAC name is 3-[5-amino-2-[(6-methyl-2-pyridinyl)methoxy]-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-amino-2-[(6-methyl-2-pyridinyl)methoxy]-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile
PubChem CID139508838
Molecular FormulaC23H17N9O
Molecular Weight435.45 g/mol
Exact Mass435.16
IUPAC Name3-[5-amino-2-[(6-methyl-2-pyridinyl)methoxy]-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile
SMILESCc1cccc(COc2nc3c(-c4ccncn4)c(-c4cccc(C#N)c4)nc(N)n3n2)n1
InChIInChI=1S/C23H17N9O/c1-14-4-2-7-17(28-14)12-33-23-30-21-19(18-8-9-26-13-27-18)20(29-22(25)32(21)31-23)16-6-3-5-15(10-16)11-24/h2-10,13H,12H2,1H3,(H2,25,29)
InChIKeyKPOVHVIXAKFYNP-UHFFFAOYSA-N
XLogP2.98
TPSA140.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-2-[(6-methyl-2-pyridinyl)methoxy]-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile?
The IUPAC name of 3-[5-amino-2-[(6-methyl-2-pyridinyl)methoxy]-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile (CID 139508838) is 3-[5-amino-2-[(6-methyl-2-pyridinyl)methoxy]-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile.
What is the SMILES notation for 3-[5-amino-2-[(6-methyl-2-pyridinyl)methoxy]-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile?
The canonical SMILES for 3-[5-amino-2-[(6-methyl-2-pyridinyl)methoxy]-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile is Cc1cccc(COc2nc3c(-c4ccncn4)c(-c4cccc(C#N)c4)nc(N)n3n2)n1.
What is the InChIKey of 3-[5-amino-2-[(6-methyl-2-pyridinyl)methoxy]-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile?
The InChIKey is KPOVHVIXAKFYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N9O/c1-14-4-2-7-17(28-14)12-33-23-30-21-19(18-8-9-26-13-27-18)20(29-22(25)32(21)31-23)16-6-3-5-15(10-16)11-24/h2-10,13H,12H2,1H3,(H2,25,29).
What are the key properties of 3-[5-amino-2-[(6-methyl-2-pyridinyl)methoxy]-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile?
3-[5-amino-2-[(6-methyl-2-pyridinyl)methoxy]-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile has a molecular weight of 435.45 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-2-[(6-methyl-2-pyridinyl)methoxy]-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile is sourced from PubChem (CID 139508838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).