(2R,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[(2R)-1-hydroxypropan-2-yl]-N,1-dimethylpyrrolidine-2-carboxamide

C25H29ClFN5O4 — CID 58815416

About (2R,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[(2R)-1-hydroxypropan-2-yl]-N,1-dimethylpyrrolidine-2-carboxamide

(2R,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[(2R)-1-hydroxypropan-2-yl]-N,1-dimethylpyrrolidine-2-carboxamide (PubChem CID 58815416) has the molecular formula C25H29ClFN5O4 and a molecular weight of 517.99 g/mol. Its IUPAC name is (2R,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[(2R)-1-hydroxypropan-2-yl]-N,1-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[(2R)-1-hydroxypropan-2-yl]-N,1-dimethylpyrrolidine-2-carboxamide
• PubChem CID: 58815416
• Molecular Formula: C25H29ClFN5O4
• Molecular Weight: 517.99 g/mol
• Exact Mass: 517.19
• IUPAC Name: (2R,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[(2R)-1-hydroxypropan-2-yl]-N,1-dimethylpyrrolidine-2-carboxamide
• SMILES: COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1O[C@H]1C[C@H](C(=O)N(C)[C@H](C)CO)N(C)C1
• InChI: InChI=1S/C25H29ClFN5O4/c1-14(12-33)32(3)25(34)20-8-15(11-31(20)2)36-22-9-16-19(10-21(22)35-4)28-13-29-24(16)30-18-7-5-6-17(26)23(18)27/h5-7,9-10,13-15,20,33H,8,11-12H2,1-4H3,(H,28,29,30)/t14-,15+,20-/m1/s1
• InChIKey: IPOVPBVWEHDXOV-QEEYODRMSA-N
• XLogP: 3.47
• TPSA: 100.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.99
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[(2R)-1-hydroxypropan-2-yl]-N,1-dimethylpyrrolidine-2-carboxamide?

The IUPAC name of (2R,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[(2R)-1-hydroxypropan-2-yl]-N,1-dimethylpyrrolidine-2-carboxamide (CID 58815416) is (2R,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[(2R)-1-hydroxypropan-2-yl]-N,1-dimethylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[(2R)-1-hydroxypropan-2-yl]-N,1-dimethylpyrrolidine-2-carboxamide?

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

What is the InChIKey of (2R,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[(2R)-1-hydroxypropan-2-yl]-N,1-dimethylpyrrolidine-2-carboxamide?

The InChIKey is IPOVPBVWEHDXOV-QEEYODRMSA-N. The full InChI is InChI=1S/C25H29ClFN5O4/c1-14(12-33)32(3)25(34)20-8-15(11-31(20)2)36-22-9-16-19(10-21(22)35-4)28-13-29-24(16)30-18-7-5-6-17(26)23(18)27/h5-7,9-10,13-15,20,33H,8,11-12H2,1-4H3,(H,28,29,30)/t14-,15+,20-/m1/s1.

What are the key properties of (2R,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[(2R)-1-hydroxypropan-2-yl]-N,1-dimethylpyrrolidine-2-carboxamide?

(2R,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[(2R)-1-hydroxypropan-2-yl]-N,1-dimethylpyrrolidine-2-carboxamide has a molecular weight of 517.99 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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-N-[(2R)-1-hydroxypropan-2-yl]-N,1-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 58815416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).