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

C32H33ClN6O5S — CID 177195434

About 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

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 (PubChem CID 177195434) has the molecular formula C32H33ClN6O5S and a molecular weight of 649.17 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 177195434
• Molecular Formula: C32H33ClN6O5S
• Molecular Weight: 649.17 g/mol
• Exact Mass: 648.19
• IUPAC Name: 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
• SMILES: COc1ccc(CNc2ncc(-c3nnc(N4CCOCC4)s3)c3cc(Cl)nc(Oc4c(C)ccc(OC)c4C)c23)c(OC)c1
• InChI: InChI=1S/C32H33ClN6O5S/c1-18-6-9-24(41-4)19(2)28(18)44-30-27-22(15-26(33)36-30)23(31-37-38-32(45-31)39-10-12-43-13-11-39)17-35-29(27)34-16-20-7-8-21(40-3)14-25(20)42-5/h6-9,14-15,17H,10-13,16H2,1-5H3,(H,34,35)
• InChIKey: LYJSITUZSWLQMG-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 112.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	649.17
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1ccc(CNc2ncc(-c3nnc(N4CCOCC4)s3)c3cc(Cl)nc(Oc4c(C)ccc(OC)c4C)c23)c(OC)c1.

What is the InChIKey of 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?

The InChIKey is LYJSITUZSWLQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN6O5S/c1-18-6-9-24(41-4)19(2)28(18)44-30-27-22(15-26(33)36-30)23(31-37-38-32(45-31)39-10-12-43-13-11-39)17-35-29(27)34-16-20-7-8-21(40-3)14-25(20)42-5/h6-9,14-15,17H,10-13,16H2,1-5H3,(H,34,35).

What are the key properties of 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?

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 has a molecular weight of 649.17 g/mol, XLogP of 6.69, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 177195434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).