1-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-3-[4-pentoxy-3-(trifluoromethyl)phenyl]urea

C33H41F3N8O2 — CID 159569785

About 1-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-3-[4-pentoxy-3-(trifluoromethyl)phenyl]urea

1-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-3-[4-pentoxy-3-(trifluoromethyl)phenyl]urea (PubChem CID 159569785) has the molecular formula C33H41F3N8O2 and a molecular weight of 638.74 g/mol. Its IUPAC name is 1-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-3-[4-pentoxy-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-3-[4-pentoxy-3-(trifluoromethyl)phenyl]urea
• PubChem CID: 159569785
• Molecular Formula: C33H41F3N8O2
• Molecular Weight: 638.74 g/mol
• Exact Mass: 638.33
• IUPAC Name: 1-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-3-[4-pentoxy-3-(trifluoromethyl)phenyl]urea
• SMILES: CCCCCOc1ccc(NC(=O)Nc2cc(-c3cc(CC)c4nc(NC5CCC(N)CC5)ncc4c3)n(C)n2)cc1C(F)(F)F
• InChI: InChI=1S/C33H41F3N8O2/c1-4-6-7-14-46-28-13-12-25(17-26(28)33(34,35)36)40-32(45)41-29-18-27(44(3)43-29)21-15-20(5-2)30-22(16-21)19-38-31(42-30)39-24-10-8-23(37)9-11-24/h12-13,15-19,23-24H,4-11,14,37H2,1-3H3,(H,38,39,42)(H2,40,41,43,45)
• InChIKey: UEJMOOGWHGKFHX-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 132.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.74
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-3-[4-pentoxy-3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-3-[4-pentoxy-3-(trifluoromethyl)phenyl]urea (CID 159569785) is 1-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-3-[4-pentoxy-3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-3-[4-pentoxy-3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-3-[4-pentoxy-3-(trifluoromethyl)phenyl]urea is CCCCCOc1ccc(NC(=O)Nc2cc(-c3cc(CC)c4nc(NC5CCC(N)CC5)ncc4c3)n(C)n2)cc1C(F)(F)F.

What is the InChIKey of 1-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-3-[4-pentoxy-3-(trifluoromethyl)phenyl]urea?

The InChIKey is UEJMOOGWHGKFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41F3N8O2/c1-4-6-7-14-46-28-13-12-25(17-26(28)33(34,35)36)40-32(45)41-29-18-27(44(3)43-29)21-15-20(5-2)30-22(16-21)19-38-31(42-30)39-24-10-8-23(37)9-11-24/h12-13,15-19,23-24H,4-11,14,37H2,1-3H3,(H,38,39,42)(H2,40,41,43,45).

What are the key properties of 1-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-3-[4-pentoxy-3-(trifluoromethyl)phenyl]urea?

1-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-3-[4-pentoxy-3-(trifluoromethyl)phenyl]urea has a molecular weight of 638.74 g/mol, XLogP of 7.51, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-3-[4-pentoxy-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 159569785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).