N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-3-(1-methyl-5-oxopyrrolidin-2-yl)prop-2-enamide

C26H25ClFN5O4 — CID 123594702

About N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-3-(1-methyl-5-oxopyrrolidin-2-yl)prop-2-enamide

N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-3-(1-methyl-5-oxopyrrolidin-2-yl)prop-2-enamide (PubChem CID 123594702) has the molecular formula C26H25ClFN5O4 and a molecular weight of 525.97 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-3-(1-methyl-5-oxopyrrolidin-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-3-(1-methyl-5-oxopyrrolidin-2-yl)prop-2-enamide
• PubChem CID: 123594702
• Molecular Formula: C26H25ClFN5O4
• Molecular Weight: 525.97 g/mol
• Exact Mass: 525.16
• IUPAC Name: N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-3-(1-methyl-5-oxopyrrolidin-2-yl)prop-2-enamide
• SMILES: CN1C(=O)CCC1C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCOC1
• InChI: InChI=1S/C26H25ClFN5O4/c1-33-16(4-7-25(33)35)3-6-24(34)32-22-11-18-21(12-23(22)37-17-8-9-36-13-17)29-14-30-26(18)31-15-2-5-20(28)19(27)10-15/h2-3,5-6,10-12,14,16-17H,4,7-9,13H2,1H3,(H,32,34)(H,29,30,31)
• InChIKey: ANXDNGQLVNWJDK-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.97
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-3-(1-methyl-5-oxopyrrolidin-2-yl)prop-2-enamide?

The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-3-(1-methyl-5-oxopyrrolidin-2-yl)prop-2-enamide (CID 123594702) is N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-3-(1-methyl-5-oxopyrrolidin-2-yl)prop-2-enamide.

What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-3-(1-methyl-5-oxopyrrolidin-2-yl)prop-2-enamide?

The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-3-(1-methyl-5-oxopyrrolidin-2-yl)prop-2-enamide is CN1C(=O)CCC1C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCOC1.

What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-3-(1-methyl-5-oxopyrrolidin-2-yl)prop-2-enamide?

The InChIKey is ANXDNGQLVNWJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN5O4/c1-33-16(4-7-25(33)35)3-6-24(34)32-22-11-18-21(12-23(22)37-17-8-9-36-13-17)29-14-30-26(18)31-15-2-5-20(28)19(27)10-15/h2-3,5-6,10-12,14,16-17H,4,7-9,13H2,1H3,(H,32,34)(H,29,30,31).

What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-3-(1-methyl-5-oxopyrrolidin-2-yl)prop-2-enamide?

N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-3-(1-methyl-5-oxopyrrolidin-2-yl)prop-2-enamide has a molecular weight of 525.97 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-3-(1-methyl-5-oxopyrrolidin-2-yl)prop-2-enamide is sourced from PubChem (CID 123594702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).