[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-(prop-2-enoylamino)quinazolin-7-yl]-2-methylbut-3-yn-2-yl]-methylcarbamic acid

C30H27ClN6O4 — CID 146470166

About [4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-(prop-2-enoylamino)quinazolin-7-yl]-2-methylbut-3-yn-2-yl]-methylcarbamic acid

[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-(prop-2-enoylamino)quinazolin-7-yl]-2-methylbut-3-yn-2-yl]-methylcarbamic acid (PubChem CID 146470166) has the molecular formula C30H27ClN6O4 and a molecular weight of 571.04 g/mol. Its IUPAC name is [4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-(prop-2-enoylamino)quinazolin-7-yl]-2-methylbut-3-yn-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-(prop-2-enoylamino)quinazolin-7-yl]-2-methylbut-3-yn-2-yl]-methylcarbamic acid
• PubChem CID: 146470166
• Molecular Formula: C30H27ClN6O4
• Molecular Weight: 571.04 g/mol
• Exact Mass: 570.18
• IUPAC Name: [4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-(prop-2-enoylamino)quinazolin-7-yl]-2-methylbut-3-yn-2-yl]-methylcarbamic acid
• SMILES: C=CC(=O)Nc1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)ncnc2cc1C#CC(C)(C)N(C)C(=O)O
• InChI: InChI=1S/C30H27ClN6O4/c1-5-27(38)36-24-16-22-25(14-19(24)11-12-30(2,3)37(4)29(39)40)33-18-34-28(22)35-20-9-10-26(23(31)15-20)41-17-21-8-6-7-13-32-21/h5-10,13-16,18H,1,17H2,2-4H3,(H,36,38)(H,39,40)(H,33,34,35)
• InChIKey: LJPHZAMUOPUASW-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 129.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.04
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-(prop-2-enoylamino)quinazolin-7-yl]-2-methylbut-3-yn-2-yl]-methylcarbamic acid?

The IUPAC name of [4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-(prop-2-enoylamino)quinazolin-7-yl]-2-methylbut-3-yn-2-yl]-methylcarbamic acid (CID 146470166) is [4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-(prop-2-enoylamino)quinazolin-7-yl]-2-methylbut-3-yn-2-yl]-methylcarbamic acid.

What is the SMILES notation for [4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-(prop-2-enoylamino)quinazolin-7-yl]-2-methylbut-3-yn-2-yl]-methylcarbamic acid?

The canonical SMILES for [4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-(prop-2-enoylamino)quinazolin-7-yl]-2-methylbut-3-yn-2-yl]-methylcarbamic acid is C=CC(=O)Nc1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)ncnc2cc1C#CC(C)(C)N(C)C(=O)O.

What is the InChIKey of [4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-(prop-2-enoylamino)quinazolin-7-yl]-2-methylbut-3-yn-2-yl]-methylcarbamic acid?

The InChIKey is LJPHZAMUOPUASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN6O4/c1-5-27(38)36-24-16-22-25(14-19(24)11-12-30(2,3)37(4)29(39)40)33-18-34-28(22)35-20-9-10-26(23(31)15-20)41-17-21-8-6-7-13-32-21/h5-10,13-16,18H,1,17H2,2-4H3,(H,36,38)(H,39,40)(H,33,34,35).

What are the key properties of [4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-(prop-2-enoylamino)quinazolin-7-yl]-2-methylbut-3-yn-2-yl]-methylcarbamic acid?

[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-(prop-2-enoylamino)quinazolin-7-yl]-2-methylbut-3-yn-2-yl]-methylcarbamic acid has a molecular weight of 571.04 g/mol, XLogP of 5.87, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-(prop-2-enoylamino)quinazolin-7-yl]-2-methylbut-3-yn-2-yl]-methylcarbamic acid is sourced from PubChem (CID 146470166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).