(2R,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methyl-1-thiophen-3-ylpyrrolidin-1-ium-2-carboxamide

C25H24ClFN5O3S+ — CID 87838316

About (2R,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methyl-1-thiophen-3-ylpyrrolidin-1-ium-2-carboxamide

(2R,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methyl-1-thiophen-3-ylpyrrolidin-1-ium-2-carboxamide (PubChem CID 87838316) has the molecular formula C25H24ClFN5O3S+ and a molecular weight of 529.02 g/mol. Its IUPAC name is (2R,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methyl-1-thiophen-3-ylpyrrolidin-1-ium-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methyl-1-thiophen-3-ylpyrrolidin-1-ium-2-carboxamide
• PubChem CID: 87838316
• Molecular Formula: C25H24ClFN5O3S+
• Molecular Weight: 529.02 g/mol
• Exact Mass: 528.13
• IUPAC Name: (2R,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methyl-1-thiophen-3-ylpyrrolidin-1-ium-2-carboxamide
• SMILES: COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1O[C@H]1C[C@H](C(N)=O)[N+](C)(c2ccsc2)C1
• InChI: InChI=1S/C25H23ClFN5O3S/c1-32(14-6-7-36-12-14)11-15(8-20(32)24(28)33)35-22-9-16-19(10-21(22)34-2)29-13-30-25(16)31-18-5-3-4-17(26)23(18)27/h3-7,9-10,12-13,15,20H,8,11H2,1-2H3,(H2-,28,29,30,31,33)/p+1/t15-,20+,32?/m0/s1
• InChIKey: MEKRUTFPDJMSND-UVPVALSOSA-O
• XLogP: 4.88
• TPSA: 99.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.02
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methyl-1-thiophen-3-ylpyrrolidin-1-ium-2-carboxamide?

The IUPAC name of (2R,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methyl-1-thiophen-3-ylpyrrolidin-1-ium-2-carboxamide (CID 87838316) is (2R,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methyl-1-thiophen-3-ylpyrrolidin-1-ium-2-carboxamide.

What is the SMILES notation for (2R,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methyl-1-thiophen-3-ylpyrrolidin-1-ium-2-carboxamide?

The canonical SMILES for (2R,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methyl-1-thiophen-3-ylpyrrolidin-1-ium-2-carboxamide is COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1O[C@H]1C[C@H](C(N)=O)[N+](C)(c2ccsc2)C1.

What is the InChIKey of (2R,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methyl-1-thiophen-3-ylpyrrolidin-1-ium-2-carboxamide?

The InChIKey is MEKRUTFPDJMSND-UVPVALSOSA-O. The full InChI is InChI=1S/C25H23ClFN5O3S/c1-32(14-6-7-36-12-14)11-15(8-20(32)24(28)33)35-22-9-16-19(10-21(22)34-2)29-13-30-25(16)31-18-5-3-4-17(26)23(18)27/h3-7,9-10,12-13,15,20H,8,11H2,1-2H3,(H2-,28,29,30,31,33)/p+1/t15-,20+,32?/m0/s1.

What are the key properties of (2R,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methyl-1-thiophen-3-ylpyrrolidin-1-ium-2-carboxamide?

(2R,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methyl-1-thiophen-3-ylpyrrolidin-1-ium-2-carboxamide has a molecular weight of 529.02 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methyl-1-thiophen-3-ylpyrrolidin-1-ium-2-carboxamide is sourced from PubChem (CID 87838316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).