1-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-3-(1-methylpiperidin-4-yl)urea

C26H28Cl2FN5O2 — CID 21110738

About 1-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-3-(1-methylpiperidin-4-yl)urea

1-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-3-(1-methylpiperidin-4-yl)urea (PubChem CID 21110738) has the molecular formula C26H28Cl2FN5O2 and a molecular weight of 532.45 g/mol. Its IUPAC name is 1-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-3-(1-methylpiperidin-4-yl)urea.

Molecular Properties

• Compound Name: 1-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-3-(1-methylpiperidin-4-yl)urea
• PubChem CID: 21110738
• Molecular Formula: C26H28Cl2FN5O2
• Molecular Weight: 532.45 g/mol
• Exact Mass: 531.16
• IUPAC Name: 1-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-3-(1-methylpiperidin-4-yl)urea
• SMILES: CC(Oc1cc(-c2ccc(NC(=O)NC3CCN(C)CC3)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C26H28Cl2FN5O2/c1-15(23-20(27)7-8-21(29)24(23)28)36-22-13-17(14-31-25(22)30)16-3-5-18(6-4-16)32-26(35)33-19-9-11-34(2)12-10-19/h3-8,13-15,19H,9-12H2,1-2H3,(H2,30,31)(H2,32,33,35)
• InChIKey: BFWDNLALTZIBIW-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 92.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.45
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-3-(1-methylpiperidin-4-yl)urea?

The IUPAC name of 1-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-3-(1-methylpiperidin-4-yl)urea (CID 21110738) is 1-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-3-(1-methylpiperidin-4-yl)urea.

What is the SMILES notation for 1-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-3-(1-methylpiperidin-4-yl)urea?

The canonical SMILES for 1-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-3-(1-methylpiperidin-4-yl)urea is CC(Oc1cc(-c2ccc(NC(=O)NC3CCN(C)CC3)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl.

What is the InChIKey of 1-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-3-(1-methylpiperidin-4-yl)urea?

The InChIKey is BFWDNLALTZIBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2FN5O2/c1-15(23-20(27)7-8-21(29)24(23)28)36-22-13-17(14-31-25(22)30)16-3-5-18(6-4-16)32-26(35)33-19-9-11-34(2)12-10-19/h3-8,13-15,19H,9-12H2,1-2H3,(H2,30,31)(H2,32,33,35).

What are the key properties of 1-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-3-(1-methylpiperidin-4-yl)urea?

1-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-3-(1-methylpiperidin-4-yl)urea has a molecular weight of 532.45 g/mol, XLogP of 6.13, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-3-(1-methylpiperidin-4-yl)urea is sourced from PubChem (CID 21110738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).