2-methyl-1-[4-methyl-5-[7-[4-[(5-methyl-1,2-oxazol-4-yl)sulfanylamino]anilino]-2,6-naphthyridin-1-yl]indazol-1-yl]propan-2-ol

C30H29N7O2S — CID 172600629

About 2-methyl-1-[4-methyl-5-[7-[4-[(5-methyl-1,2-oxazol-4-yl)sulfanylamino]anilino]-2,6-naphthyridin-1-yl]indazol-1-yl]propan-2-ol

2-methyl-1-[4-methyl-5-[7-[4-[(5-methyl-1,2-oxazol-4-yl)sulfanylamino]anilino]-2,6-naphthyridin-1-yl]indazol-1-yl]propan-2-ol (PubChem CID 172600629) has the molecular formula C30H29N7O2S and a molecular weight of 551.68 g/mol. Its IUPAC name is 2-methyl-1-[4-methyl-5-[7-[4-[(5-methyl-1,2-oxazol-4-yl)sulfanylamino]anilino]-2,6-naphthyridin-1-yl]indazol-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-methyl-1-[4-methyl-5-[7-[4-[(5-methyl-1,2-oxazol-4-yl)sulfanylamino]anilino]-2,6-naphthyridin-1-yl]indazol-1-yl]propan-2-ol
• PubChem CID: 172600629
• Molecular Formula: C30H29N7O2S
• Molecular Weight: 551.68 g/mol
• Exact Mass: 551.21
• IUPAC Name: 2-methyl-1-[4-methyl-5-[7-[4-[(5-methyl-1,2-oxazol-4-yl)sulfanylamino]anilino]-2,6-naphthyridin-1-yl]indazol-1-yl]propan-2-ol
• SMILES: Cc1oncc1SNc1ccc(Nc2cc3c(-c4ccc5c(cnn5CC(C)(C)O)c4C)nccc3cn2)cc1
• InChI: InChI=1S/C30H29N7O2S/c1-18-23(9-10-26-25(18)15-33-37(26)17-30(3,4)38)29-24-13-28(32-14-20(24)11-12-31-29)35-21-5-7-22(8-6-21)36-40-27-16-34-39-19(27)2/h5-16,36,38H,17H2,1-4H3,(H,32,35)
• InChIKey: VMFLKMXGGBIGDA-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 113.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.68
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-methyl-5-[7-[4-[(5-methyl-1,2-oxazol-4-yl)sulfanylamino]anilino]-2,6-naphthyridin-1-yl]indazol-1-yl]propan-2-ol?

The IUPAC name of 2-methyl-1-[4-methyl-5-[7-[4-[(5-methyl-1,2-oxazol-4-yl)sulfanylamino]anilino]-2,6-naphthyridin-1-yl]indazol-1-yl]propan-2-ol (CID 172600629) is 2-methyl-1-[4-methyl-5-[7-[4-[(5-methyl-1,2-oxazol-4-yl)sulfanylamino]anilino]-2,6-naphthyridin-1-yl]indazol-1-yl]propan-2-ol.

What is the SMILES notation for 2-methyl-1-[4-methyl-5-[7-[4-[(5-methyl-1,2-oxazol-4-yl)sulfanylamino]anilino]-2,6-naphthyridin-1-yl]indazol-1-yl]propan-2-ol?

The canonical SMILES for 2-methyl-1-[4-methyl-5-[7-[4-[(5-methyl-1,2-oxazol-4-yl)sulfanylamino]anilino]-2,6-naphthyridin-1-yl]indazol-1-yl]propan-2-ol is Cc1oncc1SNc1ccc(Nc2cc3c(-c4ccc5c(cnn5CC(C)(C)O)c4C)nccc3cn2)cc1.

What is the InChIKey of 2-methyl-1-[4-methyl-5-[7-[4-[(5-methyl-1,2-oxazol-4-yl)sulfanylamino]anilino]-2,6-naphthyridin-1-yl]indazol-1-yl]propan-2-ol?

The InChIKey is VMFLKMXGGBIGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N7O2S/c1-18-23(9-10-26-25(18)15-33-37(26)17-30(3,4)38)29-24-13-28(32-14-20(24)11-12-31-29)35-21-5-7-22(8-6-21)36-40-27-16-34-39-19(27)2/h5-16,36,38H,17H2,1-4H3,(H,32,35).

What are the key properties of 2-methyl-1-[4-methyl-5-[7-[4-[(5-methyl-1,2-oxazol-4-yl)sulfanylamino]anilino]-2,6-naphthyridin-1-yl]indazol-1-yl]propan-2-ol?

2-methyl-1-[4-methyl-5-[7-[4-[(5-methyl-1,2-oxazol-4-yl)sulfanylamino]anilino]-2,6-naphthyridin-1-yl]indazol-1-yl]propan-2-ol has a molecular weight of 551.68 g/mol, XLogP of 6.89, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[4-methyl-5-[7-[4-[(5-methyl-1,2-oxazol-4-yl)sulfanylamino]anilino]-2,6-naphthyridin-1-yl]indazol-1-yl]propan-2-ol is sourced from PubChem (CID 172600629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).