N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[5-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide

C42H47ClFN9O6 — CID 167171927

About N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[5-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide

N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[5-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide (PubChem CID 167171927) has the molecular formula C42H47ClFN9O6 and a molecular weight of 828.35 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[5-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[5-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide
• PubChem CID: 167171927
• Molecular Formula: C42H47ClFN9O6
• Molecular Weight: 828.35 g/mol
• Exact Mass: 827.33
• IUPAC Name: N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[5-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCN(CCCCCNc2cccc3c2C(=O)N(C2CCC(O)NC2=O)C3=O)CC1
• InChI: InChI=1S/C42H47ClFN9O6/c1-2-36(54)49-33-23-28-32(46-25-47-39(28)48-26-10-11-30(44)29(43)22-26)24-35(33)59-21-7-16-52-19-17-51(18-20-52)15-5-3-4-14-45-31-9-6-8-27-38(31)42(58)53(41(27)57)34-12-13-37(55)50-40(34)56/h2,6,8-11,22-25,34,37,45,55H,1,3-5,7,12-21H2,(H,49,54)(H,50,56)(H,46,47,48)
• InChIKey: LHMASIKABZVCJR-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 181.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.35
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	5
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-[5-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide?

The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[5-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide (CID 167171927) is N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[5-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]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-[5-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide?

The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[5-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide is C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCN(CCCCCNc2cccc3c2C(=O)N(C2CCC(O)NC2=O)C3=O)CC1.

What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[5-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide?

The InChIKey is LHMASIKABZVCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47ClFN9O6/c1-2-36(54)49-33-23-28-32(46-25-47-39(28)48-26-10-11-30(44)29(43)22-26)24-35(33)59-21-7-16-52-19-17-51(18-20-52)15-5-3-4-14-45-31-9-6-8-27-38(31)42(58)53(41(27)57)34-12-13-37(55)50-40(34)56/h2,6,8-11,22-25,34,37,45,55H,1,3-5,7,12-21H2,(H,49,54)(H,50,56)(H,46,47,48).

What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[5-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide?

N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[5-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide has a molecular weight of 828.35 g/mol, XLogP of 5.15, 17 rotatable bonds, 5 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-[5-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 167171927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).