N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide

C41H43ClFN9O6 — CID 155777956

About N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide

N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide (PubChem CID 155777956) has the molecular formula C41H43ClFN9O6 and a molecular weight of 812.30 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide
• PubChem CID: 155777956
• Molecular Formula: C41H43ClFN9O6
• Molecular Weight: 812.30 g/mol
• Exact Mass: 811.30
• IUPAC Name: N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCN(CCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
• InChI: InChI=1S/C41H43ClFN9O6/c1-2-35(53)48-32-22-27-31(45-24-46-38(27)47-25-9-10-29(43)28(42)21-25)23-34(32)58-20-6-15-51-18-16-50(17-19-51)14-4-3-13-44-30-8-5-7-26-37(30)41(57)52(40(26)56)33-11-12-36(54)49-39(33)55/h2,5,7-10,21-24,33,44H,1,3-4,6,11-20H2,(H,48,53)(H,45,46,47)(H,49,54,55)
• InChIKey: GNZJHGQUHNBXOO-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 178.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.30
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide?

The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide (CID 155777956) is N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide.

What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide?

The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide is C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCN(CCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1.

What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide?

The InChIKey is GNZJHGQUHNBXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43ClFN9O6/c1-2-35(53)48-32-22-27-31(45-24-46-38(27)47-25-9-10-29(43)28(42)21-25)23-34(32)58-20-6-15-51-18-16-50(17-19-51)14-4-3-13-44-30-8-5-7-26-37(30)41(57)52(40(26)56)33-11-12-36(54)49-39(33)55/h2,5,7-10,21-24,33,44H,1,3-4,6,11-20H2,(H,48,53)(H,45,46,47)(H,49,54,55).

What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide?

N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide has a molecular weight of 812.30 g/mol, XLogP of 4.97, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 155777956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).