3-(7-methoxy-1,3-benzoxazol-2-yl)-5-[3-(methoxymethyl)-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine

C24H28N6O3 — CID 42600095

IUPAC3-(7-methoxy-1,3-benzoxazol-2-yl)-5-[3-(methoxymethyl)-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine
SMILESCOCc1nn(C2CCN(C)CC2)cc1-c1cnc(N)c(-c2nc3cccc(OC)c3o2)c1
InChIInChI=1S/C24H28N6O3/c1-29-9-7-16(8-10-29)30-13-18(20(28-30)14-31-2)15-11-17(23(25)26-12-15)24-27-19-5-4-6-21(32-3)22(19)33-24/h4-6,11-13,16H,7-10,14H2,1-3H3,(H2,25,26)
InChIKeyQFBFFXBERDQXPQ-UHFFFAOYSA-N
MW448.53 g/mol
LogP3.76
Rot. Bonds6

About 3-(7-methoxy-1,3-benzoxazol-2-yl)-5-[3-(methoxymethyl)-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine

3-(7-methoxy-1,3-benzoxazol-2-yl)-5-[3-(methoxymethyl)-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine (PubChem CID 42600095) has the molecular formula C24H28N6O3 and a molecular weight of 448.53 g/mol. Its IUPAC name is 3-(7-methoxy-1,3-benzoxazol-2-yl)-5-[3-(methoxymethyl)-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-(7-methoxy-1,3-benzoxazol-2-yl)-5-[3-(methoxymethyl)-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine
PubChem CID42600095
Molecular FormulaC24H28N6O3
Molecular Weight448.53 g/mol
Exact Mass448.22
IUPAC Name3-(7-methoxy-1,3-benzoxazol-2-yl)-5-[3-(methoxymethyl)-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine
SMILESCOCc1nn(C2CCN(C)CC2)cc1-c1cnc(N)c(-c2nc3cccc(OC)c3o2)c1
InChIInChI=1S/C24H28N6O3/c1-29-9-7-16(8-10-29)30-13-18(20(28-30)14-31-2)15-11-17(23(25)26-12-15)24-27-19-5-4-6-21(32-3)22(19)33-24/h4-6,11-13,16H,7-10,14H2,1-3H3,(H2,25,26)
InChIKeyQFBFFXBERDQXPQ-UHFFFAOYSA-N
XLogP3.76
TPSA104.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(7-methoxy-1,3-benzoxazol-2-yl)-5-[3-(methoxymethyl)-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine?
The IUPAC name of 3-(7-methoxy-1,3-benzoxazol-2-yl)-5-[3-(methoxymethyl)-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine (CID 42600095) is 3-(7-methoxy-1,3-benzoxazol-2-yl)-5-[3-(methoxymethyl)-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine.
What is the SMILES notation for 3-(7-methoxy-1,3-benzoxazol-2-yl)-5-[3-(methoxymethyl)-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine?
The canonical SMILES for 3-(7-methoxy-1,3-benzoxazol-2-yl)-5-[3-(methoxymethyl)-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine is COCc1nn(C2CCN(C)CC2)cc1-c1cnc(N)c(-c2nc3cccc(OC)c3o2)c1.
What is the InChIKey of 3-(7-methoxy-1,3-benzoxazol-2-yl)-5-[3-(methoxymethyl)-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine?
The InChIKey is QFBFFXBERDQXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3/c1-29-9-7-16(8-10-29)30-13-18(20(28-30)14-31-2)15-11-17(23(25)26-12-15)24-27-19-5-4-6-21(32-3)22(19)33-24/h4-6,11-13,16H,7-10,14H2,1-3H3,(H2,25,26).
What are the key properties of 3-(7-methoxy-1,3-benzoxazol-2-yl)-5-[3-(methoxymethyl)-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine?
3-(7-methoxy-1,3-benzoxazol-2-yl)-5-[3-(methoxymethyl)-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine has a molecular weight of 448.53 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methoxy-1,3-benzoxazol-2-yl)-5-[3-(methoxymethyl)-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyridin-2-amine is sourced from PubChem (CID 42600095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).