N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-[2-[2-(dimethylamino)cyclopropyl]ethoxy]quinazolin-6-yl]prop-2-enamide

C30H31ClN6O3 — CID 175207261

About N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-[2-[2-(dimethylamino)cyclopropyl]ethoxy]quinazolin-6-yl]prop-2-enamide

N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-[2-[2-(dimethylamino)cyclopropyl]ethoxy]quinazolin-6-yl]prop-2-enamide (PubChem CID 175207261) has the molecular formula C30H31ClN6O3 and a molecular weight of 559.07 g/mol. Its IUPAC name is N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-[2-[2-(dimethylamino)cyclopropyl]ethoxy]quinazolin-6-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-[2-[2-(dimethylamino)cyclopropyl]ethoxy]quinazolin-6-yl]prop-2-enamide
• PubChem CID: 175207261
• Molecular Formula: C30H31ClN6O3
• Molecular Weight: 559.07 g/mol
• Exact Mass: 558.21
• IUPAC Name: N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-[2-[2-(dimethylamino)cyclopropyl]ethoxy]quinazolin-6-yl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)ncnc2cc1OCCC1CC1N(C)C
• InChI: InChI=1S/C30H31ClN6O3/c1-4-29(38)36-25-15-22-24(16-28(25)39-12-10-19-13-26(19)37(2)3)33-18-34-30(22)35-20-8-9-27(23(31)14-20)40-17-21-7-5-6-11-32-21/h4-9,11,14-16,18-19,26H,1,10,12-13,17H2,2-3H3,(H,36,38)(H,33,34,35)
• InChIKey: OKHAORZWBZEGRV-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 101.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.07
LogP ≤ 5	5.84
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 N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-[2-[2-(dimethylamino)cyclopropyl]ethoxy]quinazolin-6-yl]prop-2-enamide?

The IUPAC name of N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-[2-[2-(dimethylamino)cyclopropyl]ethoxy]quinazolin-6-yl]prop-2-enamide (CID 175207261) is N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-[2-[2-(dimethylamino)cyclopropyl]ethoxy]quinazolin-6-yl]prop-2-enamide.

What is the SMILES notation for N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-[2-[2-(dimethylamino)cyclopropyl]ethoxy]quinazolin-6-yl]prop-2-enamide?

The canonical SMILES for N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-[2-[2-(dimethylamino)cyclopropyl]ethoxy]quinazolin-6-yl]prop-2-enamide is C=CC(=O)Nc1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)ncnc2cc1OCCC1CC1N(C)C.

What is the InChIKey of N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-[2-[2-(dimethylamino)cyclopropyl]ethoxy]quinazolin-6-yl]prop-2-enamide?

The InChIKey is OKHAORZWBZEGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN6O3/c1-4-29(38)36-25-15-22-24(16-28(25)39-12-10-19-13-26(19)37(2)3)33-18-34-30(22)35-20-8-9-27(23(31)14-20)40-17-21-7-5-6-11-32-21/h4-9,11,14-16,18-19,26H,1,10,12-13,17H2,2-3H3,(H,36,38)(H,33,34,35).

What are the key properties of N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-[2-[2-(dimethylamino)cyclopropyl]ethoxy]quinazolin-6-yl]prop-2-enamide?

N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-[2-[2-(dimethylamino)cyclopropyl]ethoxy]quinazolin-6-yl]prop-2-enamide has a molecular weight of 559.07 g/mol, XLogP of 5.84, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-[2-[2-(dimethylamino)cyclopropyl]ethoxy]quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 175207261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).