N-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]-2-(methylsulfonylmethyl)prop-2-enamide

C25H23ClN6O5S — CID 67364927

About N-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]-2-(methylsulfonylmethyl)prop-2-enamide

N-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]-2-(methylsulfonylmethyl)prop-2-enamide (PubChem CID 67364927) has the molecular formula C25H23ClN6O5S and a molecular weight of 555.02 g/mol. Its IUPAC name is N-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]-2-(methylsulfonylmethyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]-2-(methylsulfonylmethyl)prop-2-enamide
• PubChem CID: 67364927
• Molecular Formula: C25H23ClN6O5S
• Molecular Weight: 555.02 g/mol
• Exact Mass: 554.11
• IUPAC Name: N-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]-2-(methylsulfonylmethyl)prop-2-enamide
• SMILES: C=C(CS(C)(=O)=O)C(=O)NCc1cc(-c2cncnc2Nc2ccc(OCc3ccccn3)c(Cl)c2)on1
• InChI: InChI=1S/C25H23ClN6O5S/c1-16(14-38(2,34)35)25(33)29-11-19-10-23(37-32-19)20-12-27-15-30-24(20)31-17-6-7-22(21(26)9-17)36-13-18-5-3-4-8-28-18/h3-10,12,15H,1,11,13-14H2,2H3,(H,29,33)(H,27,30,31)
• InChIKey: OJONBKZQAZTKLO-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 149.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.02
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]-2-(methylsulfonylmethyl)prop-2-enamide?

The IUPAC name of N-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]-2-(methylsulfonylmethyl)prop-2-enamide (CID 67364927) is N-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]-2-(methylsulfonylmethyl)prop-2-enamide.

What is the SMILES notation for N-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]-2-(methylsulfonylmethyl)prop-2-enamide?

The canonical SMILES for N-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]-2-(methylsulfonylmethyl)prop-2-enamide is C=C(CS(C)(=O)=O)C(=O)NCc1cc(-c2cncnc2Nc2ccc(OCc3ccccn3)c(Cl)c2)on1.

What is the InChIKey of N-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]-2-(methylsulfonylmethyl)prop-2-enamide?

The InChIKey is OJONBKZQAZTKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN6O5S/c1-16(14-38(2,34)35)25(33)29-11-19-10-23(37-32-19)20-12-27-15-30-24(20)31-17-6-7-22(21(26)9-17)36-13-18-5-3-4-8-28-18/h3-10,12,15H,1,11,13-14H2,2H3,(H,29,33)(H,27,30,31).

What are the key properties of N-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]-2-(methylsulfonylmethyl)prop-2-enamide?

N-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]-2-(methylsulfonylmethyl)prop-2-enamide has a molecular weight of 555.02 g/mol, XLogP of 3.72, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]methyl]-2-(methylsulfonylmethyl)prop-2-enamide is sourced from PubChem (CID 67364927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).