(2R)-2-[(2-chloro-2-fluoroacetyl)amino]-N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-methylpentanamide

C22H21Cl2F2N5O2 — CID 134827853

About (2R)-2-[(2-chloro-2-fluoroacetyl)amino]-N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-methylpentanamide

(2R)-2-[(2-chloro-2-fluoroacetyl)amino]-N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-methylpentanamide (PubChem CID 134827853) has the molecular formula C22H21Cl2F2N5O2 and a molecular weight of 496.35 g/mol. Its IUPAC name is (2R)-2-[(2-chloro-2-fluoroacetyl)amino]-N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2R)-2-[(2-chloro-2-fluoroacetyl)amino]-N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-methylpentanamide
• PubChem CID: 134827853
• Molecular Formula: C22H21Cl2F2N5O2
• Molecular Weight: 496.35 g/mol
• Exact Mass: 495.10
• IUPAC Name: (2R)-2-[(2-chloro-2-fluoroacetyl)amino]-N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-methylpentanamide
• SMILES: CC(C)C[C@@H](NC(=O)C(F)Cl)C(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
• InChI: InChI=1S/C22H21Cl2F2N5O2/c1-11(2)7-18(31-22(33)19(24)26)21(32)30-12-4-6-17-14(8-12)20(28-10-27-17)29-13-3-5-16(25)15(23)9-13/h3-6,8-11,18-19H,7H2,1-2H3,(H,30,32)(H,31,33)(H,27,28,29)/t18-,19?/m1/s1
• InChIKey: UZCYRPGANRPIOY-MRTLOADZSA-N
• XLogP: 5.17
• TPSA: 96.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.35
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-chloro-2-fluoroacetyl)amino]-N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-methylpentanamide?

The IUPAC name of (2R)-2-[(2-chloro-2-fluoroacetyl)amino]-N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-methylpentanamide (CID 134827853) is (2R)-2-[(2-chloro-2-fluoroacetyl)amino]-N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-methylpentanamide.

What is the SMILES notation for (2R)-2-[(2-chloro-2-fluoroacetyl)amino]-N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-methylpentanamide?

The canonical SMILES for (2R)-2-[(2-chloro-2-fluoroacetyl)amino]-N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-methylpentanamide is CC(C)C[C@@H](NC(=O)C(F)Cl)C(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1.

What is the InChIKey of (2R)-2-[(2-chloro-2-fluoroacetyl)amino]-N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-methylpentanamide?

The InChIKey is UZCYRPGANRPIOY-MRTLOADZSA-N. The full InChI is InChI=1S/C22H21Cl2F2N5O2/c1-11(2)7-18(31-22(33)19(24)26)21(32)30-12-4-6-17-14(8-12)20(28-10-27-17)29-13-3-5-16(25)15(23)9-13/h3-6,8-11,18-19H,7H2,1-2H3,(H,30,32)(H,31,33)(H,27,28,29)/t18-,19?/m1/s1.

What are the key properties of (2R)-2-[(2-chloro-2-fluoroacetyl)amino]-N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-methylpentanamide?

(2R)-2-[(2-chloro-2-fluoroacetyl)amino]-N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-methylpentanamide has a molecular weight of 496.35 g/mol, XLogP of 5.17, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2-chloro-2-fluoroacetyl)amino]-N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-4-methylpentanamide is sourced from PubChem (CID 134827853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).