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

C26H28ClF2N5O2 — CID 90686654

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

1-[4-[6-amino-5-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-3-(1-methylpiperidin-4-yl)urea (PubChem CID 90686654) has the molecular formula C26H28ClF2N5O2 and a molecular weight of 515.99 g/mol. Its IUPAC name is 1-[4-[6-amino-5-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-3-(1-methylpiperidin-4-yl)urea.

Molecular Properties

• Compound Name: 1-[4-[6-amino-5-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-3-(1-methylpiperidin-4-yl)urea
• PubChem CID: 90686654
• Molecular Formula: C26H28ClF2N5O2
• Molecular Weight: 515.99 g/mol
• Exact Mass: 515.19
• IUPAC Name: 1-[4-[6-amino-5-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-3-(1-methylpiperidin-4-yl)urea
• SMILES: CN1CCC(NC(=O)Nc2ccc(-c3cnc(N)c(OCCc4c(F)ccc(F)c4Cl)c3)cc2)CC1
• InChI: InChI=1S/C26H28ClF2N5O2/c1-34-11-8-19(9-12-34)33-26(35)32-18-4-2-16(3-5-18)17-14-23(25(30)31-15-17)36-13-10-20-21(28)6-7-22(29)24(20)27/h2-7,14-15,19H,8-13H2,1H3,(H2,30,31)(H2,32,33,35)
• InChIKey: NFTLIGCCEWGCCB-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 92.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.99
LogP ≤ 5	5.10
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-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-3-(1-methylpiperidin-4-yl)urea?

The IUPAC name of 1-[4-[6-amino-5-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-3-(1-methylpiperidin-4-yl)urea (CID 90686654) is 1-[4-[6-amino-5-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-3-(1-methylpiperidin-4-yl)urea.

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

The canonical SMILES for 1-[4-[6-amino-5-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-3-(1-methylpiperidin-4-yl)urea is CN1CCC(NC(=O)Nc2ccc(-c3cnc(N)c(OCCc4c(F)ccc(F)c4Cl)c3)cc2)CC1.

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

The InChIKey is NFTLIGCCEWGCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF2N5O2/c1-34-11-8-19(9-12-34)33-26(35)32-18-4-2-16(3-5-18)17-14-23(25(30)31-15-17)36-13-10-20-21(28)6-7-22(29)24(20)27/h2-7,14-15,19H,8-13H2,1H3,(H2,30,31)(H2,32,33,35).

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

1-[4-[6-amino-5-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-3-(1-methylpiperidin-4-yl)urea has a molecular weight of 515.99 g/mol, XLogP of 5.10, 7 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-[2-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-3-(1-methylpiperidin-4-yl)urea is sourced from PubChem (CID 90686654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).