[8-(3-aminophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;[2-[4-(4-methylpiperazin-1-yl)anilino]-8-[3-(prop-2-enoylamino)phenyl]quinazolin-7-yl]methyl acetate;prop-2-enoyl chloride

C62H65ClN12O6 — CID 158092877

IUPAC[8-(3-aminophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;[2-[4-(4-methylpiperazin-1-yl)anilino]-8-[3-(prop-2-enoylamino)phenyl]quinazolin-7-yl]methyl acetate;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)Nc1cccc(-c2c(COC(C)=O)ccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc23)c1.CC(=O)OCc1ccc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2c1-c1cccc(N)c1
InChIInChI=1S/C31H32N6O3.C28H30N6O2.C3H3ClO/c1-4-28(39)33-26-7-5-6-22(18-26)29-24(20-40-21(2)38)9-8-23-19-32-31(35-30(23)29)34-25-10-12-27(13-11-25)37-16-14-36(3)15-17-37;1-19(35)36-18-22-7-6-21-17-30-28(32-27(21)26(22)20-4-3-5-23(29)16-20)31-24-8-10-25(11-9-24)34-14-12-33(2)13-15-34;1-2-3(4)5/h4-13,18-19H,1,14-17,20H2,2-3H3,(H,33,39)(H,32,34,35);3-11,16-17H,12-15,18,29H2,1-2H3,(H,30,31,32);2H,1H2
InChIKeyFOHZIFXZHZWDJY-UHFFFAOYSA-N
MW1109.73 g/mol
LogP10.36
Rot. Bonds15

About [8-(3-aminophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;[2-[4-(4-methylpiperazin-1-yl)anilino]-8-[3-(prop-2-enoylamino)phenyl]quinazolin-7-yl]methyl acetate;prop-2-enoyl chloride

[8-(3-aminophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;[2-[4-(4-methylpiperazin-1-yl)anilino]-8-[3-(prop-2-enoylamino)phenyl]quinazolin-7-yl]methyl acetate;prop-2-enoyl chloride (PubChem CID 158092877) has the molecular formula C62H65ClN12O6 and a molecular weight of 1109.73 g/mol. Its IUPAC name is [8-(3-aminophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;[2-[4-(4-methylpiperazin-1-yl)anilino]-8-[3-(prop-2-enoylamino)phenyl]quinazolin-7-yl]methyl acetate;prop-2-enoyl chloride.

Molecular Properties

Compound Name[8-(3-aminophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;[2-[4-(4-methylpiperazin-1-yl)anilino]-8-[3-(prop-2-enoylamino)phenyl]quinazolin-7-yl]methyl acetate;prop-2-enoyl chloride
PubChem CID158092877
Molecular FormulaC62H65ClN12O6
Molecular Weight1109.73 g/mol
Exact Mass1108.48
IUPAC Name[8-(3-aminophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;[2-[4-(4-methylpiperazin-1-yl)anilino]-8-[3-(prop-2-enoylamino)phenyl]quinazolin-7-yl]methyl acetate;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)Nc1cccc(-c2c(COC(C)=O)ccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc23)c1.CC(=O)OCc1ccc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2c1-c1cccc(N)c1
InChIInChI=1S/C31H32N6O3.C28H30N6O2.C3H3ClO/c1-4-28(39)33-26-7-5-6-22(18-26)29-24(20-40-21(2)38)9-8-23-19-32-31(35-30(23)29)34-25-10-12-27(13-11-25)37-16-14-36(3)15-17-37;1-19(35)36-18-22-7-6-21-17-30-28(32-27(21)26(22)20-4-3-5-23(29)16-20)31-24-8-10-25(11-9-24)34-14-12-33(2)13-15-34;1-2-3(4)5/h4-13,18-19H,1,14-17,20H2,2-3H3,(H,33,39)(H,32,34,35);3-11,16-17H,12-15,18,29H2,1-2H3,(H,30,31,32);2H,1H2
InChIKeyFOHZIFXZHZWDJY-UHFFFAOYSA-N
XLogP10.36
TPSA213.37 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001109.73
LogP ≤ 510.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [8-(3-aminophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;[2-[4-(4-methylpiperazin-1-yl)anilino]-8-[3-(prop-2-enoylamino)phenyl]quinazolin-7-yl]methyl acetate;prop-2-enoyl chloride with MolForge

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Related Compounds

N-[3-[2-[4-[2,3-difluoro-4-(2-fluoroethyl)piperazin-1-yl]anilino]-7-(hydroxymethyl)quinazolin-8-yl]phenyl]prop-2-enamide
CID 117908946
bis[2-[4-[2,3-difluoro-4-[[8-[3-(prop-2-enoylamino)phenyl]quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethyl] (Z)-but-2-enedioate
CID 117909178
bis[2-[4-[3-fluoro-4-[[8-[3-(prop-2-enoylamino)phenyl]quinazolin-2-yl]amino]phenyl]piperazin-1-yl]ethyl] (Z)-but-2-enedioate
CID 117909255
N-[2-[2-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-(hydroxymethyl)quinazolin-8-yl]-4-pyridinyl]prop-2-enamide
CID 117909588
N-[3-[2-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-(hydroxymethyl)quinazolin-8-yl]phenyl]prop-2-enamide
CID 117909677
N-[3-[2-[4-[2,3-difluoro-4-(2-methoxyethyl)piperazin-1-yl]anilino]-7-(hydroxymethyl)quinazolin-8-yl]phenyl]prop-2-enamide
CID 117909953
N-[3-[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]-7-(hydroxymethyl)quinazolin-8-yl]phenyl]prop-2-enamide
CID 117910395
Ethyl 3-[[2-[4-[4-[[3-carbamoyl-4-methyl-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]methyl]piperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]-2-methylbenzoate
CID 90876014
(8-(3-Aminophenyl)-2-((4-(4-methylpiperazin-1-yl)phenyl)amino)quinazolin-7-yl)methyl acetate
CID 117908813
N-(3-(7-(hydroxymethyl)-2-((4-(4-methylpiperazin-1-yl)phenyl)amino)quinazolin-8-yl)phenyl)acrylamide
CID 117908917
N-[3-[2-[4-(4-acetylpiperazin-1-yl)anilino]-7-(hydroxymethyl)quinazolin-8-yl]phenyl]prop-2-enamide
CID 117909044
N-[3-[7-ethyl-2-(4-morpholin-4-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide;N-[3-[7-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;N-[3-[7-fluoro-2-(4-piperazin-1-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide
CID 117909338

Frequently Asked Questions

What is the IUPAC name of [8-(3-aminophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;[2-[4-(4-methylpiperazin-1-yl)anilino]-8-[3-(prop-2-enoylamino)phenyl]quinazolin-7-yl]methyl acetate;prop-2-enoyl chloride?
The IUPAC name of [8-(3-aminophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;[2-[4-(4-methylpiperazin-1-yl)anilino]-8-[3-(prop-2-enoylamino)phenyl]quinazolin-7-yl]methyl acetate;prop-2-enoyl chloride (CID 158092877) is [8-(3-aminophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;[2-[4-(4-methylpiperazin-1-yl)anilino]-8-[3-(prop-2-enoylamino)phenyl]quinazolin-7-yl]methyl acetate;prop-2-enoyl chloride.
What is the SMILES notation for [8-(3-aminophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;[2-[4-(4-methylpiperazin-1-yl)anilino]-8-[3-(prop-2-enoylamino)phenyl]quinazolin-7-yl]methyl acetate;prop-2-enoyl chloride?
The canonical SMILES for [8-(3-aminophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;[2-[4-(4-methylpiperazin-1-yl)anilino]-8-[3-(prop-2-enoylamino)phenyl]quinazolin-7-yl]methyl acetate;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)Nc1cccc(-c2c(COC(C)=O)ccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc23)c1.CC(=O)OCc1ccc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2c1-c1cccc(N)c1.
What is the InChIKey of [8-(3-aminophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;[2-[4-(4-methylpiperazin-1-yl)anilino]-8-[3-(prop-2-enoylamino)phenyl]quinazolin-7-yl]methyl acetate;prop-2-enoyl chloride?
The InChIKey is FOHZIFXZHZWDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O3.C28H30N6O2.C3H3ClO/c1-4-28(39)33-26-7-5-6-22(18-26)29-24(20-40-21(2)38)9-8-23-19-32-31(35-30(23)29)34-25-10-12-27(13-11-25)37-16-14-36(3)15-17-37;1-19(35)36-18-22-7-6-21-17-30-28(32-27(21)26(22)20-4-3-5-23(29)16-20)31-24-8-10-25(11-9-24)34-14-12-33(2)13-15-34;1-2-3(4)5/h4-13,18-19H,1,14-17,20H2,2-3H3,(H,33,39)(H,32,34,35);3-11,16-17H,12-15,18,29H2,1-2H3,(H,30,31,32);2H,1H2.
What are the key properties of [8-(3-aminophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;[2-[4-(4-methylpiperazin-1-yl)anilino]-8-[3-(prop-2-enoylamino)phenyl]quinazolin-7-yl]methyl acetate;prop-2-enoyl chloride?
[8-(3-aminophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;[2-[4-(4-methylpiperazin-1-yl)anilino]-8-[3-(prop-2-enoylamino)phenyl]quinazolin-7-yl]methyl acetate;prop-2-enoyl chloride has a molecular weight of 1109.73 g/mol, XLogP of 10.36, 15 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(3-aminophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-7-yl]methyl acetate;[2-[4-(4-methylpiperazin-1-yl)anilino]-8-[3-(prop-2-enoylamino)phenyl]quinazolin-7-yl]methyl acetate;prop-2-enoyl chloride is sourced from PubChem (CID 158092877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).