N-[[2-[4-amino-6-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]prop-2-enamide

C21H19ClN8O2S — CID 53358704

About N-[[2-[4-amino-6-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]prop-2-enamide

N-[[2-[4-amino-6-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]prop-2-enamide (PubChem CID 53358704) has the molecular formula C21H19ClN8O2S and a molecular weight of 482.96 g/mol. Its IUPAC name is N-[[2-[4-amino-6-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[[2-[4-amino-6-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]prop-2-enamide
• PubChem CID: 53358704
• Molecular Formula: C21H19ClN8O2S
• Molecular Weight: 482.96 g/mol
• Exact Mass: 482.10
• IUPAC Name: N-[[2-[4-amino-6-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]prop-2-enamide
• SMILES: C=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(Sc3nccn3C)c(Cl)c2)n1
• InChI: InChI=1S/C21H19ClN8O2S/c1-3-16(31)25-9-13-10-32-20(29-13)17-18(23)26-11-27-19(17)28-12-4-5-15(14(22)8-12)33-21-24-6-7-30(21)2/h3-8,10-11H,1,9H2,2H3,(H,25,31)(H3,23,26,27,28)
• InChIKey: FYZYCVFCXDILNQ-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 136.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.96
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	3
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-[[2-[4-amino-6-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]prop-2-enamide?

The IUPAC name of N-[[2-[4-amino-6-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]prop-2-enamide (CID 53358704) is N-[[2-[4-amino-6-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]prop-2-enamide.

What is the SMILES notation for N-[[2-[4-amino-6-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]prop-2-enamide?

The canonical SMILES for N-[[2-[4-amino-6-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]prop-2-enamide is C=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(Sc3nccn3C)c(Cl)c2)n1.

What is the InChIKey of N-[[2-[4-amino-6-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]prop-2-enamide?

The InChIKey is FYZYCVFCXDILNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN8O2S/c1-3-16(31)25-9-13-10-32-20(29-13)17-18(23)26-11-27-19(17)28-12-4-5-15(14(22)8-12)33-21-24-6-7-30(21)2/h3-8,10-11H,1,9H2,2H3,(H,25,31)(H3,23,26,27,28).

What are the key properties of N-[[2-[4-amino-6-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]prop-2-enamide?

N-[[2-[4-amino-6-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]prop-2-enamide has a molecular weight of 482.96 g/mol, XLogP of 3.80, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[4-amino-6-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]pyrimidin-5-yl]-1,3-oxazol-4-yl]methyl]prop-2-enamide is sourced from PubChem (CID 53358704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).