2-[4-[4-(6-chloro-1,5-naphthyridin-3-yl)-1-methylpyrazol-3-yl]phenoxy]-N,N-dimethylethanamine

C22H22ClN5O — CID 90289124

IUPAC2-[4-[4-(6-chloro-1,5-naphthyridin-3-yl)-1-methylpyrazol-3-yl]phenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1ccc(-c2nn(C)cc2-c2cnc3ccc(Cl)nc3c2)cc1
InChIInChI=1S/C22H22ClN5O/c1-27(2)10-11-29-17-6-4-15(5-7-17)22-18(14-28(3)26-22)16-12-20-19(24-13-16)8-9-21(23)25-20/h4-9,12-14H,10-11H2,1-3H3
InChIKeyPEGIBJCBXMLACW-UHFFFAOYSA-N
MW407.91 g/mol
LogP4.29
Rot. Bonds6

About 2-[4-[4-(6-chloro-1,5-naphthyridin-3-yl)-1-methylpyrazol-3-yl]phenoxy]-N,N-dimethylethanamine

2-[4-[4-(6-chloro-1,5-naphthyridin-3-yl)-1-methylpyrazol-3-yl]phenoxy]-N,N-dimethylethanamine (PubChem CID 90289124) has the molecular formula C22H22ClN5O and a molecular weight of 407.91 g/mol. Its IUPAC name is 2-[4-[4-(6-chloro-1,5-naphthyridin-3-yl)-1-methylpyrazol-3-yl]phenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-[4-(6-chloro-1,5-naphthyridin-3-yl)-1-methylpyrazol-3-yl]phenoxy]-N,N-dimethylethanamine
PubChem CID90289124
Molecular FormulaC22H22ClN5O
Molecular Weight407.91 g/mol
Exact Mass407.15
IUPAC Name2-[4-[4-(6-chloro-1,5-naphthyridin-3-yl)-1-methylpyrazol-3-yl]phenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1ccc(-c2nn(C)cc2-c2cnc3ccc(Cl)nc3c2)cc1
InChIInChI=1S/C22H22ClN5O/c1-27(2)10-11-29-17-6-4-15(5-7-17)22-18(14-28(3)26-22)16-12-20-19(24-13-16)8-9-21(23)25-20/h4-9,12-14H,10-11H2,1-3H3
InChIKeyPEGIBJCBXMLACW-UHFFFAOYSA-N
XLogP4.29
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.91
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(6-chloro-1,5-naphthyridin-3-yl)-1-methylpyrazol-3-yl]phenoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-[4-(6-chloro-1,5-naphthyridin-3-yl)-1-methylpyrazol-3-yl]phenoxy]-N,N-dimethylethanamine (CID 90289124) is 2-[4-[4-(6-chloro-1,5-naphthyridin-3-yl)-1-methylpyrazol-3-yl]phenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-[4-(6-chloro-1,5-naphthyridin-3-yl)-1-methylpyrazol-3-yl]phenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-[4-(6-chloro-1,5-naphthyridin-3-yl)-1-methylpyrazol-3-yl]phenoxy]-N,N-dimethylethanamine is CN(C)CCOc1ccc(-c2nn(C)cc2-c2cnc3ccc(Cl)nc3c2)cc1.
What is the InChIKey of 2-[4-[4-(6-chloro-1,5-naphthyridin-3-yl)-1-methylpyrazol-3-yl]phenoxy]-N,N-dimethylethanamine?
The InChIKey is PEGIBJCBXMLACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O/c1-27(2)10-11-29-17-6-4-15(5-7-17)22-18(14-28(3)26-22)16-12-20-19(24-13-16)8-9-21(23)25-20/h4-9,12-14H,10-11H2,1-3H3.
What are the key properties of 2-[4-[4-(6-chloro-1,5-naphthyridin-3-yl)-1-methylpyrazol-3-yl]phenoxy]-N,N-dimethylethanamine?
2-[4-[4-(6-chloro-1,5-naphthyridin-3-yl)-1-methylpyrazol-3-yl]phenoxy]-N,N-dimethylethanamine has a molecular weight of 407.91 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(6-chloro-1,5-naphthyridin-3-yl)-1-methylpyrazol-3-yl]phenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 90289124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).