1-[4-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-3-(2-pyrrolidin-1-ylethyl)urea

C26H28ClF2N5O2 — CID 21110745

About 1-[4-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-3-(2-pyrrolidin-1-ylethyl)urea

1-[4-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-3-(2-pyrrolidin-1-ylethyl)urea (PubChem CID 21110745) has the molecular formula C26H28ClF2N5O2 and a molecular weight of 515.99 g/mol. Its IUPAC name is 1-[4-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-3-(2-pyrrolidin-1-ylethyl)urea.

Molecular Properties

• Compound Name: 1-[4-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-3-(2-pyrrolidin-1-ylethyl)urea
• PubChem CID: 21110745
• Molecular Formula: C26H28ClF2N5O2
• Molecular Weight: 515.99 g/mol
• Exact Mass: 515.19
• IUPAC Name: 1-[4-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-3-(2-pyrrolidin-1-ylethyl)urea
• SMILES: CC(Oc1cc(-c2ccc(NC(=O)NCCN3CCCC3)cc2)cnc1N)c1c(F)ccc(F)c1Cl
• InChI: InChI=1S/C26H28ClF2N5O2/c1-16(23-20(28)8-9-21(29)24(23)27)36-22-14-18(15-32-25(22)30)17-4-6-19(7-5-17)33-26(35)31-10-13-34-11-2-3-12-34/h4-9,14-16H,2-3,10-13H2,1H3,(H2,30,32)(H2,31,33,35)
• InChIKey: AYEAIVKAJGVMMD-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 92.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.99
LogP ≤ 5	5.62
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-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-3-(2-pyrrolidin-1-ylethyl)urea?

The IUPAC name of 1-[4-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-3-(2-pyrrolidin-1-ylethyl)urea (CID 21110745) is 1-[4-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-3-(2-pyrrolidin-1-ylethyl)urea.

What is the SMILES notation for 1-[4-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-3-(2-pyrrolidin-1-ylethyl)urea?

The canonical SMILES for 1-[4-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-3-(2-pyrrolidin-1-ylethyl)urea is CC(Oc1cc(-c2ccc(NC(=O)NCCN3CCCC3)cc2)cnc1N)c1c(F)ccc(F)c1Cl.

What is the InChIKey of 1-[4-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-3-(2-pyrrolidin-1-ylethyl)urea?

The InChIKey is AYEAIVKAJGVMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF2N5O2/c1-16(23-20(28)8-9-21(29)24(23)27)36-22-14-18(15-32-25(22)30)17-4-6-19(7-5-17)33-26(35)31-10-13-34-11-2-3-12-34/h4-9,14-16H,2-3,10-13H2,1H3,(H2,30,32)(H2,31,33,35).

What are the key properties of 1-[4-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-3-(2-pyrrolidin-1-ylethyl)urea?

1-[4-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-3-(2-pyrrolidin-1-ylethyl)urea has a molecular weight of 515.99 g/mol, XLogP of 5.62, 8 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-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-3-(2-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 21110745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).