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

C40H39ClFN9O7 — CID 155778014

IUPACN-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanoyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCN(C(=O)CCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C40H39ClFN9O7/c1-2-33(52)47-30-20-25-29(44-22-45-37(25)46-23-7-8-27(42)26(41)19-23)21-32(30)58-18-4-13-49-14-16-50(17-15-49)35(54)11-12-43-28-6-3-5-24-36(28)40(57)51(39(24)56)31-9-10-34(53)48-38(31)55/h2-3,5-8,19-22,31,43H,1,4,9-18H2,(H,47,52)(H,44,45,46)(H,48,53,55)
InChIKeyCYRZHTYQRKEAID-UHFFFAOYSA-N
MW812.26 g/mol
LogP4.11
Rot. Bonds14

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

N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanoyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide (PubChem CID 155778014) has the molecular formula C40H39ClFN9O7 and a molecular weight of 812.26 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanoyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanoyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide
PubChem CID155778014
Molecular FormulaC40H39ClFN9O7
Molecular Weight812.26 g/mol
Exact Mass811.26
IUPAC NameN-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanoyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCN(C(=O)CCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C40H39ClFN9O7/c1-2-33(52)47-30-20-25-29(44-22-45-37(25)46-23-7-8-27(42)26(41)19-23)21-32(30)58-18-4-13-49-14-16-50(17-15-49)35(54)11-12-43-28-6-3-5-24-36(28)40(57)51(39(24)56)31-9-10-34(53)48-38(31)55/h2-3,5-8,19-22,31,43H,1,4,9-18H2,(H,47,52)(H,44,45,46)(H,48,53,55)
InChIKeyCYRZHTYQRKEAID-UHFFFAOYSA-N
XLogP4.11
TPSA195.27 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.26
LogP ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-(3-((4-((3-Chloro-4-fluorophenyl)amino)-7-methoxyquinazolin-6-yl)oxy)propyl)piperazin-1-yl)-N-(8-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)oxy)octyl)propanamide
CID 145996534
N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide
CID 155778054
(4S)-N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-2-oxo-1,3-oxazolidine-4-carboxamide
CID 127051866
N-[4-(3-chloro-4-fluoroanilino)-7-(3-piperazin-1-ylpropoxy)quinazolin-6-yl]-2-fluoro-5-nitrobenzamide
CID 162671939
(S)-1-Acryloyl-N-[4-(3-chloro-2-fluorophenylamino)-7-(2-methoxyethoxy)quinazolin-6-yl]pyrrolidine-2-carboxamide
CID 24883287
(S)-1-Acryloyl-N-[4-(3-chloro-2,4-difluorophenylamino)-7-(2-methoxyethoxy)quinazolin-6-yl]pyrrolidine-2-carboxamide
CID 24883334
(2S)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 44542075
(2S)-N-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 44542217
(E)-1-[4-(3-chloro-4-fluoroanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-morpholin-4-ylbut-2-en-1-one
CID 73354112
(E)-1-[4-(3-chloro-4-fluoroanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-en-1-one
CID 78324176
(E)-1-[4-(3-chloro-4-fluoroanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-(2-methylpiperidin-1-yl)but-2-en-1-one
CID 78324177
(E)-1-[4-(3-chloro-4-fluoroanilino)-7,8-dihydropyrimido[5,4-g][1,4]benzoxazin-6-yl]-4-(4-methylpiperidin-1-yl)but-2-en-1-one
CID 78324478

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanoyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide?
The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanoyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide (CID 155778014) is N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanoyl]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-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanoyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide?
The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanoyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide is C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCN(C(=O)CCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1.
What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanoyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide?
The InChIKey is CYRZHTYQRKEAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39ClFN9O7/c1-2-33(52)47-30-20-25-29(44-22-45-37(25)46-23-7-8-27(42)26(41)19-23)21-32(30)58-18-4-13-49-14-16-50(17-15-49)35(54)11-12-43-28-6-3-5-24-36(28)40(57)51(39(24)56)31-9-10-34(53)48-38(31)55/h2-3,5-8,19-22,31,43H,1,4,9-18H2,(H,47,52)(H,44,45,46)(H,48,53,55).
What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanoyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide?
N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanoyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide has a molecular weight of 812.26 g/mol, XLogP of 4.11, 14 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-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propanoyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 155778014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).