N-[3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]phenyl]prop-2-enamide

C25H20ClN5O2 — CID 57342207

About N-[3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]phenyl]prop-2-enamide

N-[3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]phenyl]prop-2-enamide (PubChem CID 57342207) has the molecular formula C25H20ClN5O2 and a molecular weight of 457.92 g/mol. Its IUPAC name is N-[3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]phenyl]prop-2-enamide
• PubChem CID: 57342207
• Molecular Formula: C25H20ClN5O2
• Molecular Weight: 457.92 g/mol
• Exact Mass: 457.13
• IUPAC Name: N-[3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(-c2cncnc2Nc2ccc(OCc3ccccn3)c(Cl)c2)c1
• InChI: InChI=1S/C25H20ClN5O2/c1-2-24(32)30-18-8-5-6-17(12-18)21-14-27-16-29-25(21)31-19-9-10-23(22(26)13-19)33-15-20-7-3-4-11-28-20/h2-14,16H,1,15H2,(H,30,32)(H,27,29,31)
• InChIKey: YTDGAUZFNHXIMR-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 89.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.92
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]phenyl]prop-2-enamide (CID 57342207) is N-[3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2cncnc2Nc2ccc(OCc3ccccn3)c(Cl)c2)c1.

What is the InChIKey of N-[3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]phenyl]prop-2-enamide?

The InChIKey is YTDGAUZFNHXIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN5O2/c1-2-24(32)30-18-8-5-6-17(12-18)21-14-27-16-29-25(21)31-19-9-10-23(22(26)13-19)33-15-20-7-3-4-11-28-20/h2-14,16H,1,15H2,(H,30,32)(H,27,29,31).

What are the key properties of N-[3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]phenyl]prop-2-enamide?

N-[3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]phenyl]prop-2-enamide has a molecular weight of 457.92 g/mol, XLogP of 5.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 57342207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).