2-[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl-(2-fluoroethyl)carbamic acid

C26H26F3N5O4 — CID 121352846

About 2-[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl-(2-fluoroethyl)carbamic acid

2-[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl-(2-fluoroethyl)carbamic acid (PubChem CID 121352846) has the molecular formula C26H26F3N5O4 and a molecular weight of 529.52 g/mol. Its IUPAC name is 2-[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl-(2-fluoroethyl)carbamic acid.

Molecular Properties

• Compound Name: 2-[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl-(2-fluoroethyl)carbamic acid
• PubChem CID: 121352846
• Molecular Formula: C26H26F3N5O4
• Molecular Weight: 529.52 g/mol
• Exact Mass: 529.19
• IUPAC Name: 2-[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl-(2-fluoroethyl)carbamic acid
• SMILES: Cc1c(NC(=O)c2ccc(C3CC3)cc2F)cc(F)cc1-c1ncnc(N)c1OCCN(CCF)C(=O)O
• InChI: InChI=1S/C26H26F3N5O4/c1-14-19(22-23(24(30)32-13-31-22)38-9-8-34(7-6-27)26(36)37)11-17(28)12-21(14)33-25(35)18-5-4-16(10-20(18)29)15-2-3-15/h4-5,10-13,15H,2-3,6-9H2,1H3,(H,33,35)(H,36,37)(H2,30,31,32)
• InChIKey: ZZISRUVGTADIIY-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 130.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.52
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl-(2-fluoroethyl)carbamic acid?

The IUPAC name of 2-[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl-(2-fluoroethyl)carbamic acid (CID 121352846) is 2-[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl-(2-fluoroethyl)carbamic acid.

What is the SMILES notation for 2-[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl-(2-fluoroethyl)carbamic acid?

The canonical SMILES for 2-[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl-(2-fluoroethyl)carbamic acid is Cc1c(NC(=O)c2ccc(C3CC3)cc2F)cc(F)cc1-c1ncnc(N)c1OCCN(CCF)C(=O)O.

What is the InChIKey of 2-[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl-(2-fluoroethyl)carbamic acid?

The InChIKey is ZZISRUVGTADIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O4/c1-14-19(22-23(24(30)32-13-31-22)38-9-8-34(7-6-27)26(36)37)11-17(28)12-21(14)33-25(35)18-5-4-16(10-20(18)29)15-2-3-15/h4-5,10-13,15H,2-3,6-9H2,1H3,(H,33,35)(H,36,37)(H2,30,31,32).

What are the key properties of 2-[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl-(2-fluoroethyl)carbamic acid?

2-[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl-(2-fluoroethyl)carbamic acid has a molecular weight of 529.52 g/mol, XLogP of 4.77, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-amino-6-[3-[(4-cyclopropyl-2-fluorobenzoyl)amino]-5-fluoro-2-methylphenyl]pyrimidin-5-yl]oxyethyl-(2-fluoroethyl)carbamic acid is sourced from PubChem (CID 121352846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).