[3-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-3-oxopropyl] 4-methylpiperazine-1-carbodithioate

C23H24ClFN6OS2 — CID 51036882

IUPAC[3-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-3-oxopropyl] 4-methylpiperazine-1-carbodithioate
SMILESCN1CCN(C(=S)SCCC(=O)Nc2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)CC1
InChIInChI=1S/C23H24ClFN6OS2/c1-30-7-9-31(10-8-30)23(33)34-11-6-21(32)28-15-3-5-20-17(12-15)22(27-14-26-20)29-16-2-4-19(25)18(24)13-16/h2-5,12-14H,6-11H2,1H3,(H,28,32)(H,26,27,29)
InChIKeyUSLCCURGBSJKHS-UHFFFAOYSA-N
MW519.07 g/mol
LogP4.76
Rot. Bonds6

About [3-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-3-oxopropyl] 4-methylpiperazine-1-carbodithioate

[3-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-3-oxopropyl] 4-methylpiperazine-1-carbodithioate (PubChem CID 51036882) has the molecular formula C23H24ClFN6OS2 and a molecular weight of 519.07 g/mol. Its IUPAC name is [3-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-3-oxopropyl] 4-methylpiperazine-1-carbodithioate.

Molecular Properties

Compound Name[3-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-3-oxopropyl] 4-methylpiperazine-1-carbodithioate
PubChem CID51036882
Molecular FormulaC23H24ClFN6OS2
Molecular Weight519.07 g/mol
Exact Mass518.11
IUPAC Name[3-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-3-oxopropyl] 4-methylpiperazine-1-carbodithioate
SMILESCN1CCN(C(=S)SCCC(=O)Nc2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)CC1
InChIInChI=1S/C23H24ClFN6OS2/c1-30-7-9-31(10-8-30)23(33)34-11-6-21(32)28-15-3-5-20-17(12-15)22(27-14-26-20)29-16-2-4-19(25)18(24)13-16/h2-5,12-14H,6-11H2,1H3,(H,28,32)(H,26,27,29)
InChIKeyUSLCCURGBSJKHS-UHFFFAOYSA-N
XLogP4.76
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.07
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [3-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-3-oxopropyl] 4-methylpiperazine-1-carbodithioate with MolForge

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Related Compounds

AV-412 free base
CID 9806229
N-(4-(3-Chloro-4-fluorophenylamino)quinazolin-6-yl)acrylamide
CID 9974694
(E)-4-Dimethylamino-but-2-enoic acid [4-(4,5-dichloro-2-fluoro-phenylamino)-quinazolin-6-yl]-amide
CID 21080010
N-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]acetamide
CID 127048978
[4-(3-Chloro-4-fluoroanilino)quinazolin-6-yl]urea
CID 127048977
1-[4-(3-Chloro-4-fluoroanilino)quinazolin-6-yl]-3-(3-morpholin-4-ylpropyl)thiourea
CID 127050556
N-[4-(3-Chloro-phenylamino)-quinazolin-6-yl]-acrylamide
CID 10782259
N-[4-[(3-chloro-4-fluorophenyl)amino]-6-quinazolinyl]-5-(4-morpholinyl)-2-pentynamide
CID 11590557
tert-butyl N-[2-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-2-oxoethyl]carbamate
CID 134827795
N-[4-(4,5-Dichloro-2-fluoro-phenylamino)-7-(4-methyl-piperazin-1-yl)-quinazolin-6-yl]-acrylamide
CID 11420132
N-[4-[(3-chloro-4-fluorophenyl)amino]-6-quinazolinyl]-4-(4-morpholinyl)-2-butynamide
CID 11503073
N-[4-[(3-chloro-4-fluorophenyl)amino]-6-quinazolinyl]-4-(dibutylamino)-2-butynamide
CID 11518637

Frequently Asked Questions

What is the IUPAC name of [3-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-3-oxopropyl] 4-methylpiperazine-1-carbodithioate?
The IUPAC name of [3-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-3-oxopropyl] 4-methylpiperazine-1-carbodithioate (CID 51036882) is [3-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-3-oxopropyl] 4-methylpiperazine-1-carbodithioate.
What is the SMILES notation for [3-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-3-oxopropyl] 4-methylpiperazine-1-carbodithioate?
The canonical SMILES for [3-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-3-oxopropyl] 4-methylpiperazine-1-carbodithioate is CN1CCN(C(=S)SCCC(=O)Nc2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)CC1.
What is the InChIKey of [3-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-3-oxopropyl] 4-methylpiperazine-1-carbodithioate?
The InChIKey is USLCCURGBSJKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN6OS2/c1-30-7-9-31(10-8-30)23(33)34-11-6-21(32)28-15-3-5-20-17(12-15)22(27-14-26-20)29-16-2-4-19(25)18(24)13-16/h2-5,12-14H,6-11H2,1H3,(H,28,32)(H,26,27,29).
What are the key properties of [3-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-3-oxopropyl] 4-methylpiperazine-1-carbodithioate?
[3-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-3-oxopropyl] 4-methylpiperazine-1-carbodithioate has a molecular weight of 519.07 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-3-oxopropyl] 4-methylpiperazine-1-carbodithioate is sourced from PubChem (CID 51036882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).