2-[2-[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl-prop-2-enoylamino]ethyl thiohypofluorite

C28H28F3N5O3S — CID 145083263

About 2-[2-[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl-prop-2-enoylamino]ethyl thiohypofluorite

2-[2-[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl-prop-2-enoylamino]ethyl thiohypofluorite (PubChem CID 145083263) has the molecular formula C28H28F3N5O3S and a molecular weight of 571.63 g/mol. Its IUPAC name is 2-[2-[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl-prop-2-enoylamino]ethyl thiohypofluorite.

Molecular Properties

• Compound Name: 2-[2-[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl-prop-2-enoylamino]ethyl thiohypofluorite
• PubChem CID: 145083263
• Molecular Formula: C28H28F3N5O3S
• Molecular Weight: 571.63 g/mol
• Exact Mass: 571.19
• IUPAC Name: 2-[2-[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl-prop-2-enoylamino]ethyl thiohypofluorite
• SMILES: C=CC(=O)N(CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C)CCSF
• InChI: InChI=1S/C28H28F3N5O3S/c1-3-24(37)36(9-11-40-31)8-10-39-26-25(33-15-34-27(26)32)21-13-19(29)14-23(16(21)2)35-28(38)20-7-6-18(12-22(20)30)17-4-5-17/h3,6-7,12-15,17H,1,4-5,8-11H2,2H3,(H,35,38)(H2,32,33,34)
• InChIKey: OLTRXKSDDCDRJH-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 110.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.63
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl-prop-2-enoylamino]ethyl thiohypofluorite?

The IUPAC name of 2-[2-[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl-prop-2-enoylamino]ethyl thiohypofluorite (CID 145083263) is 2-[2-[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl-prop-2-enoylamino]ethyl thiohypofluorite.

What is the SMILES notation for 2-[2-[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl-prop-2-enoylamino]ethyl thiohypofluorite?

The canonical SMILES for 2-[2-[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl-prop-2-enoylamino]ethyl thiohypofluorite is C=CC(=O)N(CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C)CCSF.

What is the InChIKey of 2-[2-[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl-prop-2-enoylamino]ethyl thiohypofluorite?

The InChIKey is OLTRXKSDDCDRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O3S/c1-3-24(37)36(9-11-40-31)8-10-39-26-25(33-15-34-27(26)32)21-13-19(29)14-23(16(21)2)35-28(38)20-7-6-18(12-22(20)30)17-4-5-17/h3,6-7,12-15,17H,1,4-5,8-11H2,2H3,(H,35,38)(H2,32,33,34).

What are the key properties of 2-[2-[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl-prop-2-enoylamino]ethyl thiohypofluorite?

2-[2-[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl-prop-2-enoylamino]ethyl thiohypofluorite has a molecular weight of 571.63 g/mol, XLogP of 5.45, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl-prop-2-enoylamino]ethyl thiohypofluorite is sourced from PubChem (CID 145083263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).