1-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidin-3-yl]but-3-en-2-one

C₂₄H₂₄Cl₂N₄O₃ — CID 158026363

About 1-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidin-3-yl]but-3-en-2-one

1-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidin-3-yl]but-3-en-2-one (PubChem CID 158026363) has the molecular formula C₂₄H₂₄Cl₂N₄O₃ and a molecular weight of 487.39 g/mol. Its IUPAC name is 1-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidin-3-yl]but-3-en-2-one.

Molecular Properties

• Compound Name: 1-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidin-3-yl]but-3-en-2-one
• PubChem CID: 158026363
• Molecular Formula: C₂₄H₂₄Cl₂N₄O₃
• Molecular Weight: 487.39 g/mol
• Exact Mass: 486.12
• IUPAC Name: 1-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidin-3-yl]but-3-en-2-one
• SMILES: C=CC(=O)CC1CNCC1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
• InChI: InChI=1S/C24H24Cl2N4O3/c1-4-16(31)8-15-10-27-12-18(15)30-24-28-11-14-7-13(5-6-17(14)29-24)21-22(25)19(32-2)9-20(33-3)23(21)26/h4-7,9,11,15,18,27H,1,8,10,12H2,2-3H3,(H,28,29,30)
• InChIKey: OKGQFLUBNYLBBM-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 85.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.39
LogP ≤ 5	4.77
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 1-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidin-3-yl]but-3-en-2-one?

The IUPAC name of 1-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidin-3-yl]but-3-en-2-one (CID 158026363) is 1-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidin-3-yl]but-3-en-2-one.

What is the SMILES notation for 1-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidin-3-yl]but-3-en-2-one?

The canonical SMILES for 1-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidin-3-yl]but-3-en-2-one is C=CC(=O)CC1CNCC1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1.

What is the InChIKey of 1-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidin-3-yl]but-3-en-2-one?

The InChIKey is OKGQFLUBNYLBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N4O3/c1-4-16(31)8-15-10-27-12-18(15)30-24-28-11-14-7-13(5-6-17(14)29-24)21-22(25)19(32-2)9-20(33-3)23(21)26/h4-7,9,11,15,18,27H,1,8,10,12H2,2-3H3,(H,28,29,30).

What are the key properties of 1-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidin-3-yl]but-3-en-2-one?

1-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidin-3-yl]but-3-en-2-one has a molecular weight of 487.39 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidin-3-yl]but-3-en-2-one is sourced from PubChem (CID 158026363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158026363 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.