3-(5-methoxy-1,3-benzoxazol-2-yl)-5-[5-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]pyridin-2-amine

C22H24N6O2 — CID 68654914

IUPAC3-(5-methoxy-1,3-benzoxazol-2-yl)-5-[5-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]pyridin-2-amine
SMILESCOc1ccc2oc(-c3cc(-c4cn[nH]c4C4CCN(C)CC4)cnc3N)nc2c1
InChIInChI=1S/C22H24N6O2/c1-28-7-5-13(6-8-28)20-17(12-25-27-20)14-9-16(21(23)24-11-14)22-26-18-10-15(29-2)3-4-19(18)30-22/h3-4,9-13H,5-8H2,1-2H3,(H2,23,24)(H,25,27)
InChIKeyGZYKBRGVLWTDFL-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.68
Rot. Bonds4

About 3-(5-methoxy-1,3-benzoxazol-2-yl)-5-[5-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]pyridin-2-amine

3-(5-methoxy-1,3-benzoxazol-2-yl)-5-[5-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]pyridin-2-amine (PubChem CID 68654914) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 3-(5-methoxy-1,3-benzoxazol-2-yl)-5-[5-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-(5-methoxy-1,3-benzoxazol-2-yl)-5-[5-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]pyridin-2-amine
PubChem CID68654914
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC Name3-(5-methoxy-1,3-benzoxazol-2-yl)-5-[5-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]pyridin-2-amine
SMILESCOc1ccc2oc(-c3cc(-c4cn[nH]c4C4CCN(C)CC4)cnc3N)nc2c1
InChIInChI=1S/C22H24N6O2/c1-28-7-5-13(6-8-28)20-17(12-25-27-20)14-9-16(21(23)24-11-14)22-26-18-10-15(29-2)3-4-19(18)30-22/h3-4,9-13H,5-8H2,1-2H3,(H2,23,24)(H,25,27)
InChIKeyGZYKBRGVLWTDFL-UHFFFAOYSA-N
XLogP3.68
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxy-1,3-benzoxazol-2-yl)-5-[5-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]pyridin-2-amine?
The IUPAC name of 3-(5-methoxy-1,3-benzoxazol-2-yl)-5-[5-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]pyridin-2-amine (CID 68654914) is 3-(5-methoxy-1,3-benzoxazol-2-yl)-5-[5-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]pyridin-2-amine.
What is the SMILES notation for 3-(5-methoxy-1,3-benzoxazol-2-yl)-5-[5-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]pyridin-2-amine?
The canonical SMILES for 3-(5-methoxy-1,3-benzoxazol-2-yl)-5-[5-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]pyridin-2-amine is COc1ccc2oc(-c3cc(-c4cn[nH]c4C4CCN(C)CC4)cnc3N)nc2c1.
What is the InChIKey of 3-(5-methoxy-1,3-benzoxazol-2-yl)-5-[5-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]pyridin-2-amine?
The InChIKey is GZYKBRGVLWTDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2/c1-28-7-5-13(6-8-28)20-17(12-25-27-20)14-9-16(21(23)24-11-14)22-26-18-10-15(29-2)3-4-19(18)30-22/h3-4,9-13H,5-8H2,1-2H3,(H2,23,24)(H,25,27).
What are the key properties of 3-(5-methoxy-1,3-benzoxazol-2-yl)-5-[5-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]pyridin-2-amine?
3-(5-methoxy-1,3-benzoxazol-2-yl)-5-[5-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]pyridin-2-amine has a molecular weight of 404.47 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxy-1,3-benzoxazol-2-yl)-5-[5-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]pyridin-2-amine is sourced from PubChem (CID 68654914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).