1-[3-tert-butyl-1-[4-(3-hydroxypropylamino)phenyl]pyrazol-5-yl]-1-[[3-tert-butyl-1-[4-(2-methoxyethylamino)phenyl]pyrazol-5-yl]-[[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]carbamoyl]amino]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea

C58H64F2N12O6 — CID 87795296

About 1-[3-tert-butyl-1-[4-(3-hydroxypropylamino)phenyl]pyrazol-5-yl]-1-[[3-tert-butyl-1-[4-(2-methoxyethylamino)phenyl]pyrazol-5-yl]-[[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]carbamoyl]amino]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea

1-[3-tert-butyl-1-[4-(3-hydroxypropylamino)phenyl]pyrazol-5-yl]-1-[[3-tert-butyl-1-[4-(2-methoxyethylamino)phenyl]pyrazol-5-yl]-[[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]carbamoyl]amino]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea (PubChem CID 87795296) has the molecular formula C58H64F2N12O6 and a molecular weight of 1063.22 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[4-(3-hydroxypropylamino)phenyl]pyrazol-5-yl]-1-[[3-tert-butyl-1-[4-(2-methoxyethylamino)phenyl]pyrazol-5-yl]-[[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]carbamoyl]amino]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-[4-(3-hydroxypropylamino)phenyl]pyrazol-5-yl]-1-[[3-tert-butyl-1-[4-(2-methoxyethylamino)phenyl]pyrazol-5-yl]-[[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]carbamoyl]amino]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea
• PubChem CID: 87795296
• Molecular Formula: C58H64F2N12O6
• Molecular Weight: 1063.22 g/mol
• Exact Mass: 1062.50
• IUPAC Name: 1-[3-tert-butyl-1-[4-(3-hydroxypropylamino)phenyl]pyrazol-5-yl]-1-[[3-tert-butyl-1-[4-(2-methoxyethylamino)phenyl]pyrazol-5-yl]-[[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]carbamoyl]amino]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea
• SMILES: COCCNc1ccc(-n2nc(C(C)(C)C)cc2N(C(=O)Nc2ccc(Oc3ccnc(C)c3)cc2F)N(C(=O)Nc2ccc(Oc3ccnc(C)c3)cc2F)c2cc(C(C)(C)C)nn2-c2ccc(NCCCO)cc2)cc1
• InChI: InChI=1S/C58H64F2N12O6/c1-37-31-45(23-26-61-37)77-43-19-21-49(47(59)33-43)65-55(74)71(53-35-51(57(3,4)5)67-69(53)41-15-11-39(12-16-41)63-25-10-29-73)72(56(75)66-50-22-20-44(34-48(50)60)78-46-24-27-62-38(2)32-46)54-36-52(58(6,7)8)68-70(54)42-17-13-40(14-18-42)64-28-30-76-9/h11-24,26-27,31-36,63-64,73H,10,25,28-30H2,1-9H3,(H,65,74)(H,66,75)
• InChIKey: KLWDPCQVRXOKHV-UHFFFAOYSA-N
• XLogP: 12.47
• TPSA: 198.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1063.22
LogP ≤ 5	12.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[4-(3-hydroxypropylamino)phenyl]pyrazol-5-yl]-1-[[3-tert-butyl-1-[4-(2-methoxyethylamino)phenyl]pyrazol-5-yl]-[[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]carbamoyl]amino]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea?

The IUPAC name of 1-[3-tert-butyl-1-[4-(3-hydroxypropylamino)phenyl]pyrazol-5-yl]-1-[[3-tert-butyl-1-[4-(2-methoxyethylamino)phenyl]pyrazol-5-yl]-[[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]carbamoyl]amino]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea (CID 87795296) is 1-[3-tert-butyl-1-[4-(3-hydroxypropylamino)phenyl]pyrazol-5-yl]-1-[[3-tert-butyl-1-[4-(2-methoxyethylamino)phenyl]pyrazol-5-yl]-[[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]carbamoyl]amino]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-[4-(3-hydroxypropylamino)phenyl]pyrazol-5-yl]-1-[[3-tert-butyl-1-[4-(2-methoxyethylamino)phenyl]pyrazol-5-yl]-[[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]carbamoyl]amino]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-[4-(3-hydroxypropylamino)phenyl]pyrazol-5-yl]-1-[[3-tert-butyl-1-[4-(2-methoxyethylamino)phenyl]pyrazol-5-yl]-[[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]carbamoyl]amino]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea is COCCNc1ccc(-n2nc(C(C)(C)C)cc2N(C(=O)Nc2ccc(Oc3ccnc(C)c3)cc2F)N(C(=O)Nc2ccc(Oc3ccnc(C)c3)cc2F)c2cc(C(C)(C)C)nn2-c2ccc(NCCCO)cc2)cc1.

What is the InChIKey of 1-[3-tert-butyl-1-[4-(3-hydroxypropylamino)phenyl]pyrazol-5-yl]-1-[[3-tert-butyl-1-[4-(2-methoxyethylamino)phenyl]pyrazol-5-yl]-[[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]carbamoyl]amino]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea?

The InChIKey is KLWDPCQVRXOKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H64F2N12O6/c1-37-31-45(23-26-61-37)77-43-19-21-49(47(59)33-43)65-55(74)71(53-35-51(57(3,4)5)67-69(53)41-15-11-39(12-16-41)63-25-10-29-73)72(56(75)66-50-22-20-44(34-48(50)60)78-46-24-27-62-38(2)32-46)54-36-52(58(6,7)8)68-70(54)42-17-13-40(14-18-42)64-28-30-76-9/h11-24,26-27,31-36,63-64,73H,10,25,28-30H2,1-9H3,(H,65,74)(H,66,75).

What are the key properties of 1-[3-tert-butyl-1-[4-(3-hydroxypropylamino)phenyl]pyrazol-5-yl]-1-[[3-tert-butyl-1-[4-(2-methoxyethylamino)phenyl]pyrazol-5-yl]-[[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]carbamoyl]amino]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea?

1-[3-tert-butyl-1-[4-(3-hydroxypropylamino)phenyl]pyrazol-5-yl]-1-[[3-tert-butyl-1-[4-(2-methoxyethylamino)phenyl]pyrazol-5-yl]-[[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]carbamoyl]amino]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea has a molecular weight of 1063.22 g/mol, XLogP of 12.47, 18 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-[4-(3-hydroxypropylamino)phenyl]pyrazol-5-yl]-1-[[3-tert-butyl-1-[4-(2-methoxyethylamino)phenyl]pyrazol-5-yl]-[[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]carbamoyl]amino]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea is sourced from PubChem (CID 87795296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).