1-[5-(1,3-difluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-1-[3-(6-ethoxy-7-methoxyquinazolin-4-yl)sulfanyl-N-[[3-(2-fluoropropan-2-yl)-1,2-oxazol-5-yl]carbamoyl]anilino]-3-[3-(6-ethoxy-7-methoxyquinazolin-4-yl)sulfanylphenyl]urea

C49H47F3N10O8S2 — CID 90991339

About 1-[5-(1,3-difluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-1-[3-(6-ethoxy-7-methoxyquinazolin-4-yl)sulfanyl-N-[[3-(2-fluoropropan-2-yl)-1,2-oxazol-5-yl]carbamoyl]anilino]-3-[3-(6-ethoxy-7-methoxyquinazolin-4-yl)sulfanylphenyl]urea

1-[5-(1,3-difluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-1-[3-(6-ethoxy-7-methoxyquinazolin-4-yl)sulfanyl-N-[[3-(2-fluoropropan-2-yl)-1,2-oxazol-5-yl]carbamoyl]anilino]-3-[3-(6-ethoxy-7-methoxyquinazolin-4-yl)sulfanylphenyl]urea (PubChem CID 90991339) has the molecular formula C49H47F3N10O8S2 and a molecular weight of 1025.10 g/mol. Its IUPAC name is 1-[5-(1,3-difluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-1-[3-(6-ethoxy-7-methoxyquinazolin-4-yl)sulfanyl-N-[[3-(2-fluoropropan-2-yl)-1,2-oxazol-5-yl]carbamoyl]anilino]-3-[3-(6-ethoxy-7-methoxyquinazolin-4-yl)sulfanylphenyl]urea.

Molecular Properties

• Compound Name: 1-[5-(1,3-difluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-1-[3-(6-ethoxy-7-methoxyquinazolin-4-yl)sulfanyl-N-[[3-(2-fluoropropan-2-yl)-1,2-oxazol-5-yl]carbamoyl]anilino]-3-[3-(6-ethoxy-7-methoxyquinazolin-4-yl)sulfanylphenyl]urea
• PubChem CID: 90991339
• Molecular Formula: C49H47F3N10O8S2
• Molecular Weight: 1025.10 g/mol
• Exact Mass: 1024.30
• IUPAC Name: 1-[5-(1,3-difluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-1-[3-(6-ethoxy-7-methoxyquinazolin-4-yl)sulfanyl-N-[[3-(2-fluoropropan-2-yl)-1,2-oxazol-5-yl]carbamoyl]anilino]-3-[3-(6-ethoxy-7-methoxyquinazolin-4-yl)sulfanylphenyl]urea
• SMILES: CCOc1cc2c(Sc3cccc(NC(=O)N(c4cc(C(C)(CF)CF)on4)N(C(=O)Nc4cc(C(C)(C)F)no4)c4cccc(Sc5ncnc6cc(OC)c(OCC)cc56)c4)c3)ncnc2cc1OC
• InChI: InChI=1S/C49H47F3N10O8S2/c1-8-67-38-18-32-34(20-36(38)65-6)53-26-55-44(32)71-30-14-10-12-28(16-30)57-46(63)62(42-23-41(69-60-42)49(5,24-50)25-51)61(47(64)58-43-22-40(59-70-43)48(3,4)52)29-13-11-15-31(17-29)72-45-33-19-39(68-9-2)37(66-7)21-35(33)54-27-56-45/h10-23,26-27H,8-9,24-25H2,1-7H3,(H,57,63)(H,58,64)
• InChIKey: KMPDFKZJTJHGCM-UHFFFAOYSA-N
• XLogP: 11.76
• TPSA: 205.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1025.10
LogP ≤ 5	11.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,3-difluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-1-[3-(6-ethoxy-7-methoxyquinazolin-4-yl)sulfanyl-N-[[3-(2-fluoropropan-2-yl)-1,2-oxazol-5-yl]carbamoyl]anilino]-3-[3-(6-ethoxy-7-methoxyquinazolin-4-yl)sulfanylphenyl]urea?

The IUPAC name of 1-[5-(1,3-difluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-1-[3-(6-ethoxy-7-methoxyquinazolin-4-yl)sulfanyl-N-[[3-(2-fluoropropan-2-yl)-1,2-oxazol-5-yl]carbamoyl]anilino]-3-[3-(6-ethoxy-7-methoxyquinazolin-4-yl)sulfanylphenyl]urea (CID 90991339) is 1-[5-(1,3-difluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-1-[3-(6-ethoxy-7-methoxyquinazolin-4-yl)sulfanyl-N-[[3-(2-fluoropropan-2-yl)-1,2-oxazol-5-yl]carbamoyl]anilino]-3-[3-(6-ethoxy-7-methoxyquinazolin-4-yl)sulfanylphenyl]urea.

What is the SMILES notation for 1-[5-(1,3-difluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-1-[3-(6-ethoxy-7-methoxyquinazolin-4-yl)sulfanyl-N-[[3-(2-fluoropropan-2-yl)-1,2-oxazol-5-yl]carbamoyl]anilino]-3-[3-(6-ethoxy-7-methoxyquinazolin-4-yl)sulfanylphenyl]urea?

The canonical SMILES for 1-[5-(1,3-difluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-1-[3-(6-ethoxy-7-methoxyquinazolin-4-yl)sulfanyl-N-[[3-(2-fluoropropan-2-yl)-1,2-oxazol-5-yl]carbamoyl]anilino]-3-[3-(6-ethoxy-7-methoxyquinazolin-4-yl)sulfanylphenyl]urea is CCOc1cc2c(Sc3cccc(NC(=O)N(c4cc(C(C)(CF)CF)on4)N(C(=O)Nc4cc(C(C)(C)F)no4)c4cccc(Sc5ncnc6cc(OC)c(OCC)cc56)c4)c3)ncnc2cc1OC.

What is the InChIKey of 1-[5-(1,3-difluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-1-[3-(6-ethoxy-7-methoxyquinazolin-4-yl)sulfanyl-N-[[3-(2-fluoropropan-2-yl)-1,2-oxazol-5-yl]carbamoyl]anilino]-3-[3-(6-ethoxy-7-methoxyquinazolin-4-yl)sulfanylphenyl]urea?

The InChIKey is KMPDFKZJTJHGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H47F3N10O8S2/c1-8-67-38-18-32-34(20-36(38)65-6)53-26-55-44(32)71-30-14-10-12-28(16-30)57-46(63)62(42-23-41(69-60-42)49(5,24-50)25-51)61(47(64)58-43-22-40(59-70-43)48(3,4)52)29-13-11-15-31(17-29)72-45-33-19-39(68-9-2)37(66-7)21-35(33)54-27-56-45/h10-23,26-27H,8-9,24-25H2,1-7H3,(H,57,63)(H,58,64).

What are the key properties of 1-[5-(1,3-difluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-1-[3-(6-ethoxy-7-methoxyquinazolin-4-yl)sulfanyl-N-[[3-(2-fluoropropan-2-yl)-1,2-oxazol-5-yl]carbamoyl]anilino]-3-[3-(6-ethoxy-7-methoxyquinazolin-4-yl)sulfanylphenyl]urea?

1-[5-(1,3-difluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-1-[3-(6-ethoxy-7-methoxyquinazolin-4-yl)sulfanyl-N-[[3-(2-fluoropropan-2-yl)-1,2-oxazol-5-yl]carbamoyl]anilino]-3-[3-(6-ethoxy-7-methoxyquinazolin-4-yl)sulfanylphenyl]urea has a molecular weight of 1025.10 g/mol, XLogP of 11.76, 18 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(1,3-difluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-1-[3-(6-ethoxy-7-methoxyquinazolin-4-yl)sulfanyl-N-[[3-(2-fluoropropan-2-yl)-1,2-oxazol-5-yl]carbamoyl]anilino]-3-[3-(6-ethoxy-7-methoxyquinazolin-4-yl)sulfanylphenyl]urea is sourced from PubChem (CID 90991339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).