3-[2,4-dichloro-5-methoxy-3-[2-[[4-(prop-2-enoylamino)pyrrolidin-3-yl]amino]quinazolin-6-yl]phenoxy]propanoyl chloride

C25H24Cl3N5O4 — CID 146530172

About 3-[2,4-dichloro-5-methoxy-3-[2-[[4-(prop-2-enoylamino)pyrrolidin-3-yl]amino]quinazolin-6-yl]phenoxy]propanoyl chloride

3-[2,4-dichloro-5-methoxy-3-[2-[[4-(prop-2-enoylamino)pyrrolidin-3-yl]amino]quinazolin-6-yl]phenoxy]propanoyl chloride (PubChem CID 146530172) has the molecular formula C25H24Cl3N5O4 and a molecular weight of 564.86 g/mol. Its IUPAC name is 3-[2,4-dichloro-5-methoxy-3-[2-[[4-(prop-2-enoylamino)pyrrolidin-3-yl]amino]quinazolin-6-yl]phenoxy]propanoyl chloride.

Molecular Properties

• Compound Name: 3-[2,4-dichloro-5-methoxy-3-[2-[[4-(prop-2-enoylamino)pyrrolidin-3-yl]amino]quinazolin-6-yl]phenoxy]propanoyl chloride
• PubChem CID: 146530172
• Molecular Formula: C25H24Cl3N5O4
• Molecular Weight: 564.86 g/mol
• Exact Mass: 563.09
• IUPAC Name: 3-[2,4-dichloro-5-methoxy-3-[2-[[4-(prop-2-enoylamino)pyrrolidin-3-yl]amino]quinazolin-6-yl]phenoxy]propanoyl chloride
• SMILES: C=CC(=O)NC1CNCC1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OCCC(=O)Cl)c3Cl)ccc2n1
• InChI: InChI=1S/C25H24Cl3N5O4/c1-3-21(35)31-16-11-29-12-17(16)33-25-30-10-14-8-13(4-5-15(14)32-25)22-23(27)18(36-2)9-19(24(22)28)37-7-6-20(26)34/h3-5,8-10,16-17,29H,1,6-7,11-12H2,2H3,(H,31,35)(H,30,32,33)
• InChIKey: XKOQEOWYSWYQFC-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 114.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.86
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2,4-dichloro-5-methoxy-3-[2-[[4-(prop-2-enoylamino)pyrrolidin-3-yl]amino]quinazolin-6-yl]phenoxy]propanoyl chloride?

The IUPAC name of 3-[2,4-dichloro-5-methoxy-3-[2-[[4-(prop-2-enoylamino)pyrrolidin-3-yl]amino]quinazolin-6-yl]phenoxy]propanoyl chloride (CID 146530172) is 3-[2,4-dichloro-5-methoxy-3-[2-[[4-(prop-2-enoylamino)pyrrolidin-3-yl]amino]quinazolin-6-yl]phenoxy]propanoyl chloride.

What is the SMILES notation for 3-[2,4-dichloro-5-methoxy-3-[2-[[4-(prop-2-enoylamino)pyrrolidin-3-yl]amino]quinazolin-6-yl]phenoxy]propanoyl chloride?

The canonical SMILES for 3-[2,4-dichloro-5-methoxy-3-[2-[[4-(prop-2-enoylamino)pyrrolidin-3-yl]amino]quinazolin-6-yl]phenoxy]propanoyl chloride is C=CC(=O)NC1CNCC1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OCCC(=O)Cl)c3Cl)ccc2n1.

What is the InChIKey of 3-[2,4-dichloro-5-methoxy-3-[2-[[4-(prop-2-enoylamino)pyrrolidin-3-yl]amino]quinazolin-6-yl]phenoxy]propanoyl chloride?

The InChIKey is XKOQEOWYSWYQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl3N5O4/c1-3-21(35)31-16-11-29-12-17(16)33-25-30-10-14-8-13(4-5-15(14)32-25)22-23(27)18(36-2)9-19(24(22)28)37-7-6-20(26)34/h3-5,8-10,16-17,29H,1,6-7,11-12H2,2H3,(H,31,35)(H,30,32,33).

What are the key properties of 3-[2,4-dichloro-5-methoxy-3-[2-[[4-(prop-2-enoylamino)pyrrolidin-3-yl]amino]quinazolin-6-yl]phenoxy]propanoyl chloride?

3-[2,4-dichloro-5-methoxy-3-[2-[[4-(prop-2-enoylamino)pyrrolidin-3-yl]amino]quinazolin-6-yl]phenoxy]propanoyl chloride has a molecular weight of 564.86 g/mol, XLogP of 4.20, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,4-dichloro-5-methoxy-3-[2-[[4-(prop-2-enoylamino)pyrrolidin-3-yl]amino]quinazolin-6-yl]phenoxy]propanoyl chloride is sourced from PubChem (CID 146530172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).