3-[[8-amino-3-chloro-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol

C19H16ClN5O2S — CID 177195439

IUPAC3-[[8-amino-3-chloro-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol
SMILESCc1nnc(-c2cnc(N)c3c(Oc4c(C)ccc(O)c4C)nc(Cl)cc23)s1
InChIInChI=1S/C19H16ClN5O2S/c1-8-4-5-13(26)9(2)16(8)27-18-15-11(6-14(20)23-18)12(7-22-17(15)21)19-25-24-10(3)28-19/h4-7,26H,1-3H3,(H2,21,22)
InChIKeyZPCRHJBDXLZRSQ-UHFFFAOYSA-N
MW413.89 g/mol
LogP4.81
Rot. Bonds3

About 3-[[8-amino-3-chloro-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol

3-[[8-amino-3-chloro-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol (PubChem CID 177195439) has the molecular formula C19H16ClN5O2S and a molecular weight of 413.89 g/mol. Its IUPAC name is 3-[[8-amino-3-chloro-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol.

Molecular Properties

Compound Name3-[[8-amino-3-chloro-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol
PubChem CID177195439
Molecular FormulaC19H16ClN5O2S
Molecular Weight413.89 g/mol
Exact Mass413.07
IUPAC Name3-[[8-amino-3-chloro-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol
SMILESCc1nnc(-c2cnc(N)c3c(Oc4c(C)ccc(O)c4C)nc(Cl)cc23)s1
InChIInChI=1S/C19H16ClN5O2S/c1-8-4-5-13(26)9(2)16(8)27-18-15-11(6-14(20)23-18)12(7-22-17(15)21)19-25-24-10(3)28-19/h4-7,26H,1-3H3,(H2,21,22)
InChIKeyZPCRHJBDXLZRSQ-UHFFFAOYSA-N
XLogP4.81
TPSA107.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.89
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[[8-Amino-3-[1-(difluoromethyl)pyrazol-3-yl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol
CID 177195399
6-(1,7-Diazaspiro[3.5]nonan-7-yl)-8-(3-methoxy-2,6-dimethylphenoxy)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-1-amine
CID 177195378
3-[[8-Amino-3-(1,7-diazaspiro[3.5]nonan-7-yl)-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol
CID 177195395
3-[[8-Amino-3-(1-methylpyrazol-4-yl)-5-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol
CID 177195430
6-chloro-N-[(2,4-dimethoxyphenyl)methyl]-8-(3-methoxy-2,6-dimethylphenoxy)-4-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-1-amine
CID 177195434
N-[(2,4-dimethoxyphenyl)methyl]-8-(3-methoxy-2,6-dimethylphenoxy)-6-[3-(methylamino)pyrazol-1-yl]-4-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-1-amine
CID 177195455
3-[[8-amino-3-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol
CID 177195470
6-(1,7-diazaspiro[3.5]nonan-7-yl)-N-[(2,4-dimethoxyphenyl)methyl]-8-(3-methoxy-2,6-dimethylphenoxy)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-1-amine
CID 177195472
4-chloro-8-(3-methoxy-2,6-dimethylphenoxy)-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-2,7-naphthyridin-1-amine
CID 177195481
8-(3-Methoxy-2,6-dimethylphenoxy)-6-[3-(methylamino)pyrazol-1-yl]-4-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-1-amine
CID 177195483
8-(3-Methoxy-2,6-dimethylphenoxy)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2,7-naphthyridin-1-amine
CID 177195487
3-[[8-amino-5-chloro-3-[(3R)-3-(methylamino)pyrrolidin-1-yl]-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol
CID 177195490

Frequently Asked Questions

What is the IUPAC name of 3-[[8-amino-3-chloro-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol?
The IUPAC name of 3-[[8-amino-3-chloro-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol (CID 177195439) is 3-[[8-amino-3-chloro-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol.
What is the SMILES notation for 3-[[8-amino-3-chloro-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol?
The canonical SMILES for 3-[[8-amino-3-chloro-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol is Cc1nnc(-c2cnc(N)c3c(Oc4c(C)ccc(O)c4C)nc(Cl)cc23)s1.
What is the InChIKey of 3-[[8-amino-3-chloro-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol?
The InChIKey is ZPCRHJBDXLZRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O2S/c1-8-4-5-13(26)9(2)16(8)27-18-15-11(6-14(20)23-18)12(7-22-17(15)21)19-25-24-10(3)28-19/h4-7,26H,1-3H3,(H2,21,22).
What are the key properties of 3-[[8-amino-3-chloro-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol?
3-[[8-amino-3-chloro-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol has a molecular weight of 413.89 g/mol, XLogP of 4.81, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[8-amino-3-chloro-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol is sourced from PubChem (CID 177195439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).