1-[2,3-dichloro-4-[2-[(7-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]-3-[1-(4-methylphenyl)-3-trimethylsilylpyrazol-5-yl]urea

C32H31Cl2N9O2Si — CID 137128789

About 1-[2,3-dichloro-4-[2-[(7-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]-3-[1-(4-methylphenyl)-3-trimethylsilylpyrazol-5-yl]urea

1-[2,3-dichloro-4-[2-[(7-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]-3-[1-(4-methylphenyl)-3-trimethylsilylpyrazol-5-yl]urea (PubChem CID 137128789) has the molecular formula C32H31Cl2N9O2Si and a molecular weight of 672.65 g/mol. Its IUPAC name is 1-[2,3-dichloro-4-[2-[(7-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]-3-[1-(4-methylphenyl)-3-trimethylsilylpyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[2,3-dichloro-4-[2-[(7-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]-3-[1-(4-methylphenyl)-3-trimethylsilylpyrazol-5-yl]urea
• PubChem CID: 137128789
• Molecular Formula: C32H31Cl2N9O2Si
• Molecular Weight: 672.65 g/mol
• Exact Mass: 671.17
• IUPAC Name: 1-[2,3-dichloro-4-[2-[(7-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]-3-[1-(4-methylphenyl)-3-trimethylsilylpyrazol-5-yl]urea
• SMILES: Cc1ccc(-n2nc([Si](C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(Nc4cc(C)c5n[nH]cc5c4)n3)c(Cl)c2Cl)cc1
• InChI: InChI=1S/C32H31Cl2N9O2Si/c1-18-6-8-22(9-7-18)43-25(16-27(42-43)46(3,4)5)39-32(44)38-23-10-11-24(29(34)28(23)33)45-26-12-13-35-31(40-26)37-21-14-19(2)30-20(15-21)17-36-41-30/h6-17H,1-5H3,(H,36,41)(H,35,37,40)(H2,38,39,44)
• InChIKey: CQLOMOMCAAZWGL-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 134.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.65
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2,3-dichloro-4-[2-[(7-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]-3-[1-(4-methylphenyl)-3-trimethylsilylpyrazol-5-yl]urea?

The IUPAC name of 1-[2,3-dichloro-4-[2-[(7-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]-3-[1-(4-methylphenyl)-3-trimethylsilylpyrazol-5-yl]urea (CID 137128789) is 1-[2,3-dichloro-4-[2-[(7-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]-3-[1-(4-methylphenyl)-3-trimethylsilylpyrazol-5-yl]urea.

What is the SMILES notation for 1-[2,3-dichloro-4-[2-[(7-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]-3-[1-(4-methylphenyl)-3-trimethylsilylpyrazol-5-yl]urea?

The canonical SMILES for 1-[2,3-dichloro-4-[2-[(7-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]-3-[1-(4-methylphenyl)-3-trimethylsilylpyrazol-5-yl]urea is Cc1ccc(-n2nc([Si](C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(Nc4cc(C)c5n[nH]cc5c4)n3)c(Cl)c2Cl)cc1.

What is the InChIKey of 1-[2,3-dichloro-4-[2-[(7-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]-3-[1-(4-methylphenyl)-3-trimethylsilylpyrazol-5-yl]urea?

The InChIKey is CQLOMOMCAAZWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31Cl2N9O2Si/c1-18-6-8-22(9-7-18)43-25(16-27(42-43)46(3,4)5)39-32(44)38-23-10-11-24(29(34)28(23)33)45-26-12-13-35-31(40-26)37-21-14-19(2)30-20(15-21)17-36-41-30/h6-17H,1-5H3,(H,36,41)(H,35,37,40)(H2,38,39,44).

What are the key properties of 1-[2,3-dichloro-4-[2-[(7-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]-3-[1-(4-methylphenyl)-3-trimethylsilylpyrazol-5-yl]urea?

1-[2,3-dichloro-4-[2-[(7-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]-3-[1-(4-methylphenyl)-3-trimethylsilylpyrazol-5-yl]urea has a molecular weight of 672.65 g/mol, XLogP of 8.19, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,3-dichloro-4-[2-[(7-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]-3-[1-(4-methylphenyl)-3-trimethylsilylpyrazol-5-yl]urea is sourced from PubChem (CID 137128789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).