4-[5-methyl-4-(1-methylpyrazol-4-yl)-1,2-oxazol-3-yl]-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyridin-2-amine

C22H20N8O — CID 117078702

IUPAC4-[5-methyl-4-(1-methylpyrazol-4-yl)-1,2-oxazol-3-yl]-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyridin-2-amine
SMILESCc1ncn(-c2ccc(Nc3cc(-c4noc(C)c4-c4cnn(C)c4)ccn3)cc2)n1
InChIInChI=1S/C22H20N8O/c1-14-21(17-11-25-29(3)12-17)22(28-31-14)16-8-9-23-20(10-16)26-18-4-6-19(7-5-18)30-13-24-15(2)27-30/h4-13H,1-3H3,(H,23,26)
InChIKeyJFSOURULAUFLGH-UHFFFAOYSA-N
MW412.46 g/mol
LogP4.08
Rot. Bonds5

About 4-[5-methyl-4-(1-methylpyrazol-4-yl)-1,2-oxazol-3-yl]-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyridin-2-amine

4-[5-methyl-4-(1-methylpyrazol-4-yl)-1,2-oxazol-3-yl]-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyridin-2-amine (PubChem CID 117078702) has the molecular formula C22H20N8O and a molecular weight of 412.46 g/mol. Its IUPAC name is 4-[5-methyl-4-(1-methylpyrazol-4-yl)-1,2-oxazol-3-yl]-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyridin-2-amine.

Molecular Properties

Compound Name4-[5-methyl-4-(1-methylpyrazol-4-yl)-1,2-oxazol-3-yl]-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyridin-2-amine
PubChem CID117078702
Molecular FormulaC22H20N8O
Molecular Weight412.46 g/mol
Exact Mass412.18
IUPAC Name4-[5-methyl-4-(1-methylpyrazol-4-yl)-1,2-oxazol-3-yl]-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyridin-2-amine
SMILESCc1ncn(-c2ccc(Nc3cc(-c4noc(C)c4-c4cnn(C)c4)ccn3)cc2)n1
InChIInChI=1S/C22H20N8O/c1-14-21(17-11-25-29(3)12-17)22(28-31-14)16-8-9-23-20(10-16)26-18-4-6-19(7-5-18)30-13-24-15(2)27-30/h4-13H,1-3H3,(H,23,26)
InChIKeyJFSOURULAUFLGH-UHFFFAOYSA-N
XLogP4.08
TPSA99.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-4-(1-methylpyrazol-4-yl)-1,2-oxazol-3-yl]-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyridin-2-amine?
The IUPAC name of 4-[5-methyl-4-(1-methylpyrazol-4-yl)-1,2-oxazol-3-yl]-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyridin-2-amine (CID 117078702) is 4-[5-methyl-4-(1-methylpyrazol-4-yl)-1,2-oxazol-3-yl]-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyridin-2-amine.
What is the SMILES notation for 4-[5-methyl-4-(1-methylpyrazol-4-yl)-1,2-oxazol-3-yl]-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyridin-2-amine?
The canonical SMILES for 4-[5-methyl-4-(1-methylpyrazol-4-yl)-1,2-oxazol-3-yl]-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyridin-2-amine is Cc1ncn(-c2ccc(Nc3cc(-c4noc(C)c4-c4cnn(C)c4)ccn3)cc2)n1.
What is the InChIKey of 4-[5-methyl-4-(1-methylpyrazol-4-yl)-1,2-oxazol-3-yl]-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyridin-2-amine?
The InChIKey is JFSOURULAUFLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N8O/c1-14-21(17-11-25-29(3)12-17)22(28-31-14)16-8-9-23-20(10-16)26-18-4-6-19(7-5-18)30-13-24-15(2)27-30/h4-13H,1-3H3,(H,23,26).
What are the key properties of 4-[5-methyl-4-(1-methylpyrazol-4-yl)-1,2-oxazol-3-yl]-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyridin-2-amine?
4-[5-methyl-4-(1-methylpyrazol-4-yl)-1,2-oxazol-3-yl]-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyridin-2-amine has a molecular weight of 412.46 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-4-(1-methylpyrazol-4-yl)-1,2-oxazol-3-yl]-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyridin-2-amine is sourced from PubChem (CID 117078702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).