1-[3-tert-butyl-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]pyrazol-5-yl]-3-[2,3-dichloro-4-[2-(methylcarbamoylamino)pyrimidin-4-yl]oxyphenyl]urea

C33H42Cl2N8O4Si — CID 71236639

About 1-[3-tert-butyl-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]pyrazol-5-yl]-3-[2,3-dichloro-4-[2-(methylcarbamoylamino)pyrimidin-4-yl]oxyphenyl]urea

1-[3-tert-butyl-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]pyrazol-5-yl]-3-[2,3-dichloro-4-[2-(methylcarbamoylamino)pyrimidin-4-yl]oxyphenyl]urea (PubChem CID 71236639) has the molecular formula C33H42Cl2N8O4Si and a molecular weight of 713.74 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]pyrazol-5-yl]-3-[2,3-dichloro-4-[2-(methylcarbamoylamino)pyrimidin-4-yl]oxyphenyl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]pyrazol-5-yl]-3-[2,3-dichloro-4-[2-(methylcarbamoylamino)pyrimidin-4-yl]oxyphenyl]urea
• PubChem CID: 71236639
• Molecular Formula: C33H42Cl2N8O4Si
• Molecular Weight: 713.74 g/mol
• Exact Mass: 712.25
• IUPAC Name: 1-[3-tert-butyl-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]pyrazol-5-yl]-3-[2,3-dichloro-4-[2-(methylcarbamoylamino)pyrimidin-4-yl]oxyphenyl]urea
• SMILES: CNC(=O)Nc1nccc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(CO[Si](C)(C)C(C)(C)C)cc3)c(Cl)c2Cl)n1
• InChI: InChI=1S/C33H42Cl2N8O4Si/c1-32(2,3)24-18-25(43(42-24)21-12-10-20(11-13-21)19-46-48(8,9)33(4,5)6)39-31(45)38-22-14-15-23(28(35)27(22)34)47-26-16-17-37-29(40-26)41-30(44)36-7/h10-18H,19H2,1-9H3,(H2,38,39,45)(H2,36,37,40,41,44)
• InChIKey: YJCRACZQJQFZKF-UHFFFAOYSA-N
• XLogP: 8.98
• TPSA: 144.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.74
LogP ≤ 5	8.98
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-[3-tert-butyl-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]pyrazol-5-yl]-3-[2,3-dichloro-4-[2-(methylcarbamoylamino)pyrimidin-4-yl]oxyphenyl]urea?

The IUPAC name of 1-[3-tert-butyl-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]pyrazol-5-yl]-3-[2,3-dichloro-4-[2-(methylcarbamoylamino)pyrimidin-4-yl]oxyphenyl]urea (CID 71236639) is 1-[3-tert-butyl-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]pyrazol-5-yl]-3-[2,3-dichloro-4-[2-(methylcarbamoylamino)pyrimidin-4-yl]oxyphenyl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]pyrazol-5-yl]-3-[2,3-dichloro-4-[2-(methylcarbamoylamino)pyrimidin-4-yl]oxyphenyl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]pyrazol-5-yl]-3-[2,3-dichloro-4-[2-(methylcarbamoylamino)pyrimidin-4-yl]oxyphenyl]urea is CNC(=O)Nc1nccc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(CO[Si](C)(C)C(C)(C)C)cc3)c(Cl)c2Cl)n1.

What is the InChIKey of 1-[3-tert-butyl-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]pyrazol-5-yl]-3-[2,3-dichloro-4-[2-(methylcarbamoylamino)pyrimidin-4-yl]oxyphenyl]urea?

The InChIKey is YJCRACZQJQFZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42Cl2N8O4Si/c1-32(2,3)24-18-25(43(42-24)21-12-10-20(11-13-21)19-46-48(8,9)33(4,5)6)39-31(45)38-22-14-15-23(28(35)27(22)34)47-26-16-17-37-29(40-26)41-30(44)36-7/h10-18H,19H2,1-9H3,(H2,38,39,45)(H2,36,37,40,41,44).

What are the key properties of 1-[3-tert-butyl-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]pyrazol-5-yl]-3-[2,3-dichloro-4-[2-(methylcarbamoylamino)pyrimidin-4-yl]oxyphenyl]urea?

1-[3-tert-butyl-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]pyrazol-5-yl]-3-[2,3-dichloro-4-[2-(methylcarbamoylamino)pyrimidin-4-yl]oxyphenyl]urea has a molecular weight of 713.74 g/mol, XLogP of 8.98, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]pyrazol-5-yl]-3-[2,3-dichloro-4-[2-(methylcarbamoylamino)pyrimidin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 71236639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).