8-(3-aminophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;methane;N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride

C57H61ClN12O2 — CID 162105137

IUPAC8-(3-aminophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;methane;N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride
SMILESC.C=CC(=O)Cl.C=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc23)c1.CN1CCN(c2ccc(Nc3ncc4cccc(-c5cccc(N)c5)c4n3)cc2)CC1
InChIInChI=1S/C28H28N6O.C25H26N6.C3H3ClO.CH4/c1-3-26(35)30-23-8-4-6-20(18-23)25-9-5-7-21-19-29-28(32-27(21)25)31-22-10-12-24(13-11-22)34-16-14-33(2)15-17-34;1-30-12-14-31(15-13-30)22-10-8-21(9-11-22)28-25-27-17-19-5-3-7-23(24(19)29-25)18-4-2-6-20(26)16-18;1-2-3(4)5;/h3-13,18-19H,1,14-17H2,2H3,(H,30,35)(H,29,31,32);2-11,16-17H,12-15,26H2,1H3,(H,27,28,29);2H,1H2;1H4
InChIKeyZFKDYQNILWEKAA-UHFFFAOYSA-N
MW981.65 g/mol
LogP10.86
Rot. Bonds11

About 8-(3-aminophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;methane;N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride

8-(3-aminophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;methane;N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride (PubChem CID 162105137) has the molecular formula C57H61ClN12O2 and a molecular weight of 981.65 g/mol. Its IUPAC name is 8-(3-aminophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;methane;N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride.

Molecular Properties

Compound Name8-(3-aminophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;methane;N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride
PubChem CID162105137
Molecular FormulaC57H61ClN12O2
Molecular Weight981.65 g/mol
Exact Mass980.47
IUPAC Name8-(3-aminophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;methane;N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride
SMILESC.C=CC(=O)Cl.C=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc23)c1.CN1CCN(c2ccc(Nc3ncc4cccc(-c5cccc(N)c5)c4n3)cc2)CC1
InChIInChI=1S/C28H28N6O.C25H26N6.C3H3ClO.CH4/c1-3-26(35)30-23-8-4-6-20(18-23)25-9-5-7-21-19-29-28(32-27(21)25)31-22-10-12-24(13-11-22)34-16-14-33(2)15-17-34;1-30-12-14-31(15-13-30)22-10-8-21(9-11-22)28-25-27-17-19-5-3-7-23(24(19)29-25)18-4-2-6-20(26)16-18;1-2-3(4)5;/h3-13,18-19H,1,14-17H2,2H3,(H,30,35)(H,29,31,32);2-11,16-17H,12-15,26H2,1H3,(H,27,28,29);2H,1H2;1H4
InChIKeyZFKDYQNILWEKAA-UHFFFAOYSA-N
XLogP10.86
TPSA160.77 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500981.65
LogP ≤ 510.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;methane;N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride with MolForge

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Related Compounds

3-fluoro-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 154060383
N-[3-[2-(4-aminoanilino)quinazolin-8-yl]phenyl]prop-2-enamide
CID 138463042
(Z)-but-2-enedial;N-[3-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide;methanol
CID 144797268
N,1-dimethyl-4-[4-[[8-[3-(prop-2-enoylamino)phenyl]quinazolin-2-yl]amino]phenyl]piperazine-2-carboxamide
CID 123909291
N-[3-[2-[[5-isocyano-6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 140774294
N-[3-[2-[4-[[(3S)-1-methylpyrrolidin-3-yl]methyl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 152847029
N-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118354491
N-[3-[2-[3-(4-iodopiperazin-1-yl)anilino]-5-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 154987292
N-[3-[2-[4-[(3S)-1-acetylpyrrolidin-3-yl]oxyanilino]quinazolin-8-yl]phenyl]prop-2-enamide;N-[3-[2-[4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 175304739
8-bromo-2-chloroquinazoline;8-bromo-N-(4-morpholin-4-ylphenyl)quinazolin-2-amine;N-[3-[2-(2-methoxy-4-morpholin-4-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide;4-morpholin-4-ylaniline
CID 161294403
N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]prop-2-enamide
CID 122475454
N-[5-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-3-pyridinyl]propanamide
CID 139310528

Frequently Asked Questions

What is the IUPAC name of 8-(3-aminophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;methane;N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride?
The IUPAC name of 8-(3-aminophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;methane;N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride (CID 162105137) is 8-(3-aminophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;methane;N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride.
What is the SMILES notation for 8-(3-aminophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;methane;N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride?
The canonical SMILES for 8-(3-aminophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;methane;N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride is C.C=CC(=O)Cl.C=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc23)c1.CN1CCN(c2ccc(Nc3ncc4cccc(-c5cccc(N)c5)c4n3)cc2)CC1.
What is the InChIKey of 8-(3-aminophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;methane;N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride?
The InChIKey is ZFKDYQNILWEKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O.C25H26N6.C3H3ClO.CH4/c1-3-26(35)30-23-8-4-6-20(18-23)25-9-5-7-21-19-29-28(32-27(21)25)31-22-10-12-24(13-11-22)34-16-14-33(2)15-17-34;1-30-12-14-31(15-13-30)22-10-8-21(9-11-22)28-25-27-17-19-5-3-7-23(24(19)29-25)18-4-2-6-20(26)16-18;1-2-3(4)5;/h3-13,18-19H,1,14-17H2,2H3,(H,30,35)(H,29,31,32);2-11,16-17H,12-15,26H2,1H3,(H,27,28,29);2H,1H2;1H4.
What are the key properties of 8-(3-aminophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;methane;N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride?
8-(3-aminophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;methane;N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride has a molecular weight of 981.65 g/mol, XLogP of 10.86, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-aminophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;methane;N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride is sourced from PubChem (CID 162105137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).