[4-(3-chloro-2-fluoroanilino)-7-[2-[(3R)-1,3-dimethylpyrrolidin-3-yl]ethynyl]quinazolin-6-yl]-methoxy-oxoazanium

C23H22ClFN5O2+ — CID 156640012

About [4-(3-chloro-2-fluoroanilino)-7-[2-[(3R)-1,3-dimethylpyrrolidin-3-yl]ethynyl]quinazolin-6-yl]-methoxy-oxoazanium

[4-(3-chloro-2-fluoroanilino)-7-[2-[(3R)-1,3-dimethylpyrrolidin-3-yl]ethynyl]quinazolin-6-yl]-methoxy-oxoazanium (PubChem CID 156640012) has the molecular formula C23H22ClFN5O2+ and a molecular weight of 454.91 g/mol. Its IUPAC name is [4-(3-chloro-2-fluoroanilino)-7-[2-[(3R)-1,3-dimethylpyrrolidin-3-yl]ethynyl]quinazolin-6-yl]-methoxy-oxoazanium.

Molecular Properties

• Compound Name: [4-(3-chloro-2-fluoroanilino)-7-[2-[(3R)-1,3-dimethylpyrrolidin-3-yl]ethynyl]quinazolin-6-yl]-methoxy-oxoazanium
• PubChem CID: 156640012
• Molecular Formula: C23H22ClFN5O2+
• Molecular Weight: 454.91 g/mol
• Exact Mass: 454.14
• IUPAC Name: [4-(3-chloro-2-fluoroanilino)-7-[2-[(3R)-1,3-dimethylpyrrolidin-3-yl]ethynyl]quinazolin-6-yl]-methoxy-oxoazanium
• SMILES: CO[N+](=O)c1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1C#C[C@@]1(C)CCN(C)C1
• InChI: InChI=1S/C23H22ClFN5O2/c1-23(9-10-29(2)13-23)8-7-15-11-19-16(12-20(15)30(31)32-3)22(27-14-26-19)28-18-6-4-5-17(24)21(18)25/h4-6,11-12,14H,9-10,13H2,1-3H3,(H,26,27,28)/q+1/t23-/m0/s1
• InChIKey: DJROEDMIQSUNAO-QHCPKHFHSA-N
• XLogP: 4.83
• TPSA: 70.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.91
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(3-chloro-2-fluoroanilino)-7-[2-[(3R)-1,3-dimethylpyrrolidin-3-yl]ethynyl]quinazolin-6-yl]-methoxy-oxoazanium?

The IUPAC name of [4-(3-chloro-2-fluoroanilino)-7-[2-[(3R)-1,3-dimethylpyrrolidin-3-yl]ethynyl]quinazolin-6-yl]-methoxy-oxoazanium (CID 156640012) is [4-(3-chloro-2-fluoroanilino)-7-[2-[(3R)-1,3-dimethylpyrrolidin-3-yl]ethynyl]quinazolin-6-yl]-methoxy-oxoazanium.

What is the SMILES notation for [4-(3-chloro-2-fluoroanilino)-7-[2-[(3R)-1,3-dimethylpyrrolidin-3-yl]ethynyl]quinazolin-6-yl]-methoxy-oxoazanium?

The canonical SMILES for [4-(3-chloro-2-fluoroanilino)-7-[2-[(3R)-1,3-dimethylpyrrolidin-3-yl]ethynyl]quinazolin-6-yl]-methoxy-oxoazanium is CO[N+](=O)c1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1C#C[C@@]1(C)CCN(C)C1.

What is the InChIKey of [4-(3-chloro-2-fluoroanilino)-7-[2-[(3R)-1,3-dimethylpyrrolidin-3-yl]ethynyl]quinazolin-6-yl]-methoxy-oxoazanium?

The InChIKey is DJROEDMIQSUNAO-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H22ClFN5O2/c1-23(9-10-29(2)13-23)8-7-15-11-19-16(12-20(15)30(31)32-3)22(27-14-26-19)28-18-6-4-5-17(24)21(18)25/h4-6,11-12,14H,9-10,13H2,1-3H3,(H,26,27,28)/q+1/t23-/m0/s1.

What are the key properties of [4-(3-chloro-2-fluoroanilino)-7-[2-[(3R)-1,3-dimethylpyrrolidin-3-yl]ethynyl]quinazolin-6-yl]-methoxy-oxoazanium?

[4-(3-chloro-2-fluoroanilino)-7-[2-[(3R)-1,3-dimethylpyrrolidin-3-yl]ethynyl]quinazolin-6-yl]-methoxy-oxoazanium has a molecular weight of 454.91 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(3-chloro-2-fluoroanilino)-7-[2-[(3R)-1,3-dimethylpyrrolidin-3-yl]ethynyl]quinazolin-6-yl]-methoxy-oxoazanium is sourced from PubChem (CID 156640012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).