6-chloro-N-[(2,4-dimethoxyphenyl)methyl]-8-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxy-4-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-1-amine

C33H32ClN7O4S — CID 177195396

About 6-chloro-N-[(2,4-dimethoxyphenyl)methyl]-8-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxy-4-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-1-amine

6-chloro-N-[(2,4-dimethoxyphenyl)methyl]-8-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxy-4-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-1-amine (PubChem CID 177195396) has the molecular formula C33H32ClN7O4S and a molecular weight of 658.18 g/mol. Its IUPAC name is 6-chloro-N-[(2,4-dimethoxyphenyl)methyl]-8-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxy-4-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-1-amine.

Molecular Properties

• Compound Name: 6-chloro-N-[(2,4-dimethoxyphenyl)methyl]-8-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxy-4-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-1-amine
• PubChem CID: 177195396
• Molecular Formula: C33H32ClN7O4S
• Molecular Weight: 658.18 g/mol
• Exact Mass: 657.19
• IUPAC Name: 6-chloro-N-[(2,4-dimethoxyphenyl)methyl]-8-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxy-4-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-1-amine
• SMILES: COc1ccc(CNc2ncc(-c3nnc(C)s3)c3cc(Cl)nc(Oc4c(C)ccc5c4cnn5C4CCCCO4)c23)c(OC)c1
• InChI: InChI=1S/C33H32ClN7O4S/c1-18-8-11-25-24(17-37-41(25)28-7-5-6-12-44-28)30(18)45-32-29-22(14-27(34)38-32)23(33-40-39-19(2)46-33)16-36-31(29)35-15-20-9-10-21(42-3)13-26(20)43-4/h8-11,13-14,16-17,28H,5-7,12,15H2,1-4H3,(H,35,36)
• InChIKey: AMDVHUOBVYASQB-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 118.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	658.18
LogP ≤ 5	7.89
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-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxy-4-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-1-amine?

The IUPAC name of 6-chloro-N-[(2,4-dimethoxyphenyl)methyl]-8-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxy-4-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-1-amine (CID 177195396) is 6-chloro-N-[(2,4-dimethoxyphenyl)methyl]-8-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxy-4-(5-methyl-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-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxy-4-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-1-amine?

The canonical SMILES for 6-chloro-N-[(2,4-dimethoxyphenyl)methyl]-8-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxy-4-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-1-amine is COc1ccc(CNc2ncc(-c3nnc(C)s3)c3cc(Cl)nc(Oc4c(C)ccc5c4cnn5C4CCCCO4)c23)c(OC)c1.

What is the InChIKey of 6-chloro-N-[(2,4-dimethoxyphenyl)methyl]-8-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxy-4-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-1-amine?

The InChIKey is AMDVHUOBVYASQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClN7O4S/c1-18-8-11-25-24(17-37-41(25)28-7-5-6-12-44-28)30(18)45-32-29-22(14-27(34)38-32)23(33-40-39-19(2)46-33)16-36-31(29)35-15-20-9-10-21(42-3)13-26(20)43-4/h8-11,13-14,16-17,28H,5-7,12,15H2,1-4H3,(H,35,36).

What are the key properties of 6-chloro-N-[(2,4-dimethoxyphenyl)methyl]-8-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxy-4-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-1-amine?

6-chloro-N-[(2,4-dimethoxyphenyl)methyl]-8-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxy-4-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-1-amine has a molecular weight of 658.18 g/mol, XLogP of 7.89, 9 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-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxy-4-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-1-amine is sourced from PubChem (CID 177195396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).