(3S)-3-[6-amino-4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-7-yl]oxypyrrolidine-1-carboxylic acid

C25H23ClN6O4 — CID 146469908

About (3S)-3-[6-amino-4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-7-yl]oxypyrrolidine-1-carboxylic acid

(3S)-3-[6-amino-4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-7-yl]oxypyrrolidine-1-carboxylic acid (PubChem CID 146469908) has the molecular formula C25H23ClN6O4 and a molecular weight of 506.95 g/mol. Its IUPAC name is (3S)-3-[6-amino-4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-7-yl]oxypyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-3-[6-amino-4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-7-yl]oxypyrrolidine-1-carboxylic acid
• PubChem CID: 146469908
• Molecular Formula: C25H23ClN6O4
• Molecular Weight: 506.95 g/mol
• Exact Mass: 506.15
• IUPAC Name: (3S)-3-[6-amino-4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-7-yl]oxypyrrolidine-1-carboxylic acid
• SMILES: Nc1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)ncnc2cc1O[C@H]1CCN(C(=O)O)C1
• InChI: InChI=1S/C25H23ClN6O4/c26-19-9-15(4-5-22(19)35-13-16-3-1-2-7-28-16)31-24-18-10-20(27)23(11-21(18)29-14-30-24)36-17-6-8-32(12-17)25(33)34/h1-5,7,9-11,14,17H,6,8,12-13,27H2,(H,33,34)(H,29,30,31)/t17-/m0/s1
• InChIKey: XFOZPVZKWSNTQE-KRWDZBQOSA-N
• XLogP: 4.71
• TPSA: 135.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.95
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[6-amino-4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-7-yl]oxypyrrolidine-1-carboxylic acid?

The IUPAC name of (3S)-3-[6-amino-4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-7-yl]oxypyrrolidine-1-carboxylic acid (CID 146469908) is (3S)-3-[6-amino-4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-7-yl]oxypyrrolidine-1-carboxylic acid.

What is the SMILES notation for (3S)-3-[6-amino-4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-7-yl]oxypyrrolidine-1-carboxylic acid?

The canonical SMILES for (3S)-3-[6-amino-4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-7-yl]oxypyrrolidine-1-carboxylic acid is Nc1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)ncnc2cc1O[C@H]1CCN(C(=O)O)C1.

What is the InChIKey of (3S)-3-[6-amino-4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-7-yl]oxypyrrolidine-1-carboxylic acid?

The InChIKey is XFOZPVZKWSNTQE-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H23ClN6O4/c26-19-9-15(4-5-22(19)35-13-16-3-1-2-7-28-16)31-24-18-10-20(27)23(11-21(18)29-14-30-24)36-17-6-8-32(12-17)25(33)34/h1-5,7,9-11,14,17H,6,8,12-13,27H2,(H,33,34)(H,29,30,31)/t17-/m0/s1.

What are the key properties of (3S)-3-[6-amino-4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-7-yl]oxypyrrolidine-1-carboxylic acid?

(3S)-3-[6-amino-4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-7-yl]oxypyrrolidine-1-carboxylic acid has a molecular weight of 506.95 g/mol, XLogP of 4.71, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[6-amino-4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-7-yl]oxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 146469908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).