(2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoyl-2,5-dihydropyrrole-2-carboxamide

C29H25ClN6O4 — CID 67334051

About (2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoyl-2,5-dihydropyrrole-2-carboxamide

(2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoyl-2,5-dihydropyrrole-2-carboxamide (PubChem CID 67334051) has the molecular formula C29H25ClN6O4 and a molecular weight of 557.01 g/mol. Its IUPAC name is (2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoyl-2,5-dihydropyrrole-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoyl-2,5-dihydropyrrole-2-carboxamide
• PubChem CID: 67334051
• Molecular Formula: C29H25ClN6O4
• Molecular Weight: 557.01 g/mol
• Exact Mass: 556.16
• IUPAC Name: (2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoyl-2,5-dihydropyrrole-2-carboxamide
• SMILES: C=CC(=O)N1CC=C[C@H]1C(=O)Nc1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)ncnc2cc1OC
• InChI: InChI=1S/C29H25ClN6O4/c1-3-27(37)36-12-6-8-24(36)29(38)35-23-14-20-22(15-26(23)39-2)32-17-33-28(20)34-18-9-10-25(21(30)13-18)40-16-19-7-4-5-11-31-19/h3-11,13-15,17,24H,1,12,16H2,2H3,(H,35,38)(H,32,33,34)/t24-/m0/s1
• InChIKey: ANMJLHUGUNUJTM-DEOSSOPVSA-N
• XLogP: 4.90
• 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	557.01
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoyl-2,5-dihydropyrrole-2-carboxamide?

The IUPAC name of (2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoyl-2,5-dihydropyrrole-2-carboxamide (CID 67334051) is (2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoyl-2,5-dihydropyrrole-2-carboxamide.

What is the SMILES notation for (2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoyl-2,5-dihydropyrrole-2-carboxamide?

The canonical SMILES for (2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoyl-2,5-dihydropyrrole-2-carboxamide is C=CC(=O)N1CC=C[C@H]1C(=O)Nc1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)ncnc2cc1OC.

What is the InChIKey of (2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoyl-2,5-dihydropyrrole-2-carboxamide?

The InChIKey is ANMJLHUGUNUJTM-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H25ClN6O4/c1-3-27(37)36-12-6-8-24(36)29(38)35-23-14-20-22(15-26(23)39-2)32-17-33-28(20)34-18-9-10-25(21(30)13-18)40-16-19-7-4-5-11-31-19/h3-11,13-15,17,24H,1,12,16H2,2H3,(H,35,38)(H,32,33,34)/t24-/m0/s1.

What are the key properties of (2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoyl-2,5-dihydropyrrole-2-carboxamide?

(2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoyl-2,5-dihydropyrrole-2-carboxamide has a molecular weight of 557.01 g/mol, XLogP of 4.90, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-1-prop-2-enoyl-2,5-dihydropyrrole-2-carboxamide is sourced from PubChem (CID 67334051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).