N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-ylmethoxy)quinazolin-6-yl]-4-[3-(2-hydroxyethoxy)-4-methylpyrrolidin-1-yl]but-2-enamide

C30H35ClFN5O5 — CID 123319478

About N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-ylmethoxy)quinazolin-6-yl]-4-[3-(2-hydroxyethoxy)-4-methylpyrrolidin-1-yl]but-2-enamide

N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-ylmethoxy)quinazolin-6-yl]-4-[3-(2-hydroxyethoxy)-4-methylpyrrolidin-1-yl]but-2-enamide (PubChem CID 123319478) has the molecular formula C30H35ClFN5O5 and a molecular weight of 600.09 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-ylmethoxy)quinazolin-6-yl]-4-[3-(2-hydroxyethoxy)-4-methylpyrrolidin-1-yl]but-2-enamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-ylmethoxy)quinazolin-6-yl]-4-[3-(2-hydroxyethoxy)-4-methylpyrrolidin-1-yl]but-2-enamide
• PubChem CID: 123319478
• Molecular Formula: C30H35ClFN5O5
• Molecular Weight: 600.09 g/mol
• Exact Mass: 599.23
• IUPAC Name: N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-ylmethoxy)quinazolin-6-yl]-4-[3-(2-hydroxyethoxy)-4-methylpyrrolidin-1-yl]but-2-enamide
• SMILES: CC1CN(CC=CC(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OCC2CCOC2)CC1OCCO
• InChI: InChI=1S/C30H35ClFN5O5/c1-19-14-37(15-28(19)41-10-8-38)7-2-3-29(39)36-26-12-22-25(13-27(26)42-17-20-6-9-40-16-20)33-18-34-30(22)35-21-4-5-24(32)23(31)11-21/h2-5,11-13,18-20,28,38H,6-10,14-17H2,1H3,(H,36,39)(H,33,34,35)
• InChIKey: BSEBTGZYHGOGPG-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 118.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.09
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-ylmethoxy)quinazolin-6-yl]-4-[3-(2-hydroxyethoxy)-4-methylpyrrolidin-1-yl]but-2-enamide?

The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-ylmethoxy)quinazolin-6-yl]-4-[3-(2-hydroxyethoxy)-4-methylpyrrolidin-1-yl]but-2-enamide (CID 123319478) is N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-ylmethoxy)quinazolin-6-yl]-4-[3-(2-hydroxyethoxy)-4-methylpyrrolidin-1-yl]but-2-enamide.

What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-ylmethoxy)quinazolin-6-yl]-4-[3-(2-hydroxyethoxy)-4-methylpyrrolidin-1-yl]but-2-enamide?

The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-ylmethoxy)quinazolin-6-yl]-4-[3-(2-hydroxyethoxy)-4-methylpyrrolidin-1-yl]but-2-enamide is CC1CN(CC=CC(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OCC2CCOC2)CC1OCCO.

What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-ylmethoxy)quinazolin-6-yl]-4-[3-(2-hydroxyethoxy)-4-methylpyrrolidin-1-yl]but-2-enamide?

The InChIKey is BSEBTGZYHGOGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClFN5O5/c1-19-14-37(15-28(19)41-10-8-38)7-2-3-29(39)36-26-12-22-25(13-27(26)42-17-20-6-9-40-16-20)33-18-34-30(22)35-21-4-5-24(32)23(31)11-21/h2-5,11-13,18-20,28,38H,6-10,14-17H2,1H3,(H,36,39)(H,33,34,35).

What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-ylmethoxy)quinazolin-6-yl]-4-[3-(2-hydroxyethoxy)-4-methylpyrrolidin-1-yl]but-2-enamide?

N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-ylmethoxy)quinazolin-6-yl]-4-[3-(2-hydroxyethoxy)-4-methylpyrrolidin-1-yl]but-2-enamide has a molecular weight of 600.09 g/mol, XLogP of 4.41, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-ylmethoxy)quinazolin-6-yl]-4-[3-(2-hydroxyethoxy)-4-methylpyrrolidin-1-yl]but-2-enamide is sourced from PubChem (CID 123319478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).