(2S,4R)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-methoxy-1-prop-2-enoylpyrrolidine-2-carboxamide

C29H27ClN6O4 — CID 67332457

About (2S,4R)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-methoxy-1-prop-2-enoylpyrrolidine-2-carboxamide

(2S,4R)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-methoxy-1-prop-2-enoylpyrrolidine-2-carboxamide (PubChem CID 67332457) has the molecular formula C29H27ClN6O4 and a molecular weight of 559.03 g/mol. Its IUPAC name is (2S,4R)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-methoxy-1-prop-2-enoylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-methoxy-1-prop-2-enoylpyrrolidine-2-carboxamide
• PubChem CID: 67332457
• Molecular Formula: C29H27ClN6O4
• Molecular Weight: 559.03 g/mol
• Exact Mass: 558.18
• IUPAC Name: (2S,4R)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-methoxy-1-prop-2-enoylpyrrolidine-2-carboxamide
• SMILES: C=CC(=O)N1C[C@H](OC)C[C@H]1C(=O)Nc1ccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2c1
• InChI: InChI=1S/C29H27ClN6O4/c1-3-27(37)36-15-21(39-2)14-25(36)29(38)35-18-7-9-24-22(12-18)28(33-17-32-24)34-19-8-10-26(23(30)13-19)40-16-20-6-4-5-11-31-20/h3-13,17,21,25H,1,14-16H2,2H3,(H,35,38)(H,32,33,34)/t21-,25+/m1/s1
• InChIKey: CKIOFQDVIIETBT-BWKNWUBXSA-N
• XLogP: 4.74
• TPSA: 118.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.03
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-methoxy-1-prop-2-enoylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-methoxy-1-prop-2-enoylpyrrolidine-2-carboxamide (CID 67332457) is (2S,4R)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-methoxy-1-prop-2-enoylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-methoxy-1-prop-2-enoylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-methoxy-1-prop-2-enoylpyrrolidine-2-carboxamide is C=CC(=O)N1C[C@H](OC)C[C@H]1C(=O)Nc1ccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2c1.

What is the InChIKey of (2S,4R)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-methoxy-1-prop-2-enoylpyrrolidine-2-carboxamide?

The InChIKey is CKIOFQDVIIETBT-BWKNWUBXSA-N. The full InChI is InChI=1S/C29H27ClN6O4/c1-3-27(37)36-15-21(39-2)14-25(36)29(38)35-18-7-9-24-22(12-18)28(33-17-32-24)34-19-8-10-26(23(30)13-19)40-16-20-6-4-5-11-31-20/h3-13,17,21,25H,1,14-16H2,2H3,(H,35,38)(H,32,33,34)/t21-,25+/m1/s1.

What are the key properties of (2S,4R)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-methoxy-1-prop-2-enoylpyrrolidine-2-carboxamide?

(2S,4R)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-methoxy-1-prop-2-enoylpyrrolidine-2-carboxamide has a molecular weight of 559.03 g/mol, XLogP of 4.74, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-methoxy-1-prop-2-enoylpyrrolidine-2-carboxamide is sourced from PubChem (CID 67332457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).