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

C44H45ClFN9O7S — CID 155777843

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

N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylacetyl]piperazin-1-yl]piperidin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide (PubChem CID 155777843) has the molecular formula C44H45ClFN9O7S and a molecular weight of 898.42 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylacetyl]piperazin-1-yl]piperidin-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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylacetyl]piperazin-1-yl]piperidin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide
• PubChem CID: 155777843
• Molecular Formula: C44H45ClFN9O7S
• Molecular Weight: 898.42 g/mol
• Exact Mass: 897.28
• IUPAC Name: N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylacetyl]piperazin-1-yl]piperidin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCC(N2CCN(C(=O)CSc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1
• InChI: InChI=1S/C44H45ClFN9O7S/c1-2-37(56)50-33-22-29-32(47-25-48-41(29)49-26-7-8-31(46)30(45)21-26)23-35(33)62-20-4-13-52-14-11-27(12-15-52)53-16-18-54(19-17-53)39(58)24-63-36-6-3-5-28-40(36)44(61)55(43(28)60)34-9-10-38(57)51-42(34)59/h2-3,5-8,21-23,25,27,34H,1,4,9-20,24H2,(H,50,56)(H,47,48,49)(H,51,57,59)
• InChIKey: LLQINETXXNAZAL-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 186.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	898.42
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylacetyl]piperazin-1-yl]piperidin-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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylacetyl]piperazin-1-yl]piperidin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide (CID 155777843) is N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylacetyl]piperazin-1-yl]piperidin-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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylacetyl]piperazin-1-yl]piperidin-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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylacetyl]piperazin-1-yl]piperidin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide is C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCC(N2CCN(C(=O)CSc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1.

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

The InChIKey is LLQINETXXNAZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45ClFN9O7S/c1-2-37(56)50-33-22-29-32(47-25-48-41(29)49-26-7-8-31(46)30(45)21-26)23-35(33)62-20-4-13-52-14-11-27(12-15-52)53-16-18-54(19-17-53)39(58)24-63-36-6-3-5-28-40(36)44(61)55(43(28)60)34-9-10-38(57)51-42(34)59/h2-3,5-8,21-23,25,27,34H,1,4,9-20,24H2,(H,50,56)(H,47,48,49)(H,51,57,59).

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

N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylacetyl]piperazin-1-yl]piperidin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide has a molecular weight of 898.42 g/mol, XLogP of 4.86, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylacetyl]piperazin-1-yl]piperidin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 155777843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).