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

C42H43ClFN9O7 — CID 155778054

IUPACN-[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
SMILESC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCN(C(=O)CCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C42H43ClFN9O7/c1-2-35(54)49-32-22-27-31(46-24-47-39(27)48-25-10-11-29(44)28(43)21-25)23-34(32)60-20-6-15-51-16-18-52(19-17-51)37(56)9-3-4-14-45-30-8-5-7-26-38(30)42(59)53(41(26)58)33-12-13-36(55)50-40(33)57/h2,5,7-8,10-11,21-24,33,45H,1,3-4,6,9,12-20H2,(H,49,54)(H,46,47,48)(H,50,55,57)
InChIKeyDZXXQMUFFJDNFM-UHFFFAOYSA-N
MW840.31 g/mol
LogP4.89
Rot. Bonds16

About 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

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 (PubChem CID 155778054) has the molecular formula C42H43ClFN9O7 and a molecular weight of 840.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID155778054
Molecular FormulaC42H43ClFN9O7
Molecular Weight840.31 g/mol
Exact Mass839.30
IUPAC NameN-[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
SMILESC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCN(C(=O)CCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C42H43ClFN9O7/c1-2-35(54)49-32-22-27-31(46-24-47-39(27)48-25-10-11-29(44)28(43)21-25)23-34(32)60-20-6-15-51-16-18-52(19-17-51)37(56)9-3-4-14-45-30-8-5-7-26-38(30)42(59)53(41(26)58)33-12-13-36(55)50-40(33)57/h2,5,7-8,10-11,21-24,33,45H,1,3-4,6,9,12-20H2,(H,49,54)(H,46,47,48)(H,50,55,57)
InChIKeyDZXXQMUFFJDNFM-UHFFFAOYSA-N
XLogP4.89
TPSA195.27 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.31
LogP ≤ 54.89
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-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide with MolForge

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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-[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
(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-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoyl]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide (CID 155778054) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCN(C(=O)CCCCNc2cccc3c2C(=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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide?
The InChIKey is DZXXQMUFFJDNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43ClFN9O7/c1-2-35(54)49-32-22-27-31(46-24-47-39(27)48-25-10-11-29(44)28(43)21-25)23-34(32)60-20-6-15-51-16-18-52(19-17-51)37(56)9-3-4-14-45-30-8-5-7-26-38(30)42(59)53(41(26)58)33-12-13-36(55)50-40(33)57/h2,5,7-8,10-11,21-24,33,45H,1,3-4,6,9,12-20H2,(H,49,54)(H,46,47,48)(H,50,55,57).
What are the key properties of 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?
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 has a molecular weight of 840.31 g/mol, XLogP of 4.89, 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-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 155778054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).