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

C56H57ClN12O2 — CID 157145130

IUPAC8-(3-aminophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride
SMILESC=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/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
InChIKeyAKPQOACCSVQJTB-UHFFFAOYSA-N
MW965.61 g/mol
LogP10.23
Rot. Bonds11

About 8-(3-aminophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;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;N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride (PubChem CID 157145130) has the molecular formula C56H57ClN12O2 and a molecular weight of 965.61 g/mol. Its IUPAC name is 8-(3-aminophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;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;N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride
PubChem CID157145130
Molecular FormulaC56H57ClN12O2
Molecular Weight965.61 g/mol
Exact Mass964.44
IUPAC Name8-(3-aminophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride
SMILESC=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/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
InChIKeyAKPQOACCSVQJTB-UHFFFAOYSA-N
XLogP10.23
TPSA160.77 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500965.61
LogP ≤ 510.23
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;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

Olafertinib
CID 117909640
4-methyl-N-{4-methyl-2-[4-(pyrimidin-2-yl)piperazin-1-yl]quinolin-6-yl}cyclohexane-1-carboxamide
CID 4244680
N-methyl-N-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]acetamide
CID 24891647
3-[[[5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one
CID 154623718
PI3Kdelta-IN-11
CID 162676331
N-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]acetamide
CID 71583044
1-benzyl-N-[4-({[6-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinazolin-4-yl]amino}methyl)phenyl]piperidine-4-carboxamide
CID 25026515
1-benzyl-N-[4-({[7-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinazolin-4-yl]amino}methyl)phenyl]piperidine-4-carboxamide
CID 68942385
N-(3-(2-((2-fluoro-4-(4-(2-hydroxyethyl)piperazin-1-yl)phenyl)amino)quinazolin-8-yl)phenyl)acrylamide
CID 117908688
N-(4-fluoro-3-(2-((4-(4-methylpiperazin-1-yl)phenyl)amino)quinazolin-8-yl)phenyl)acrylamide
CID 117908765
N-(3-(7-fluoro-2-((4-(4-methylpiperazin-1-yl)phenyl)amino)quinazolin-8-yl)phenyl)acrylamide
CID 117908874
N-(3-(2-((4-((3-fluoro-1-methylpiperidin-4-yl)amino)phenyl)amino)quinazolin-8-yl)phenyl)acrylamide
CID 117908919

Frequently Asked Questions

What is the IUPAC name of 8-(3-aminophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;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;N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride (CID 157145130) is 8-(3-aminophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;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;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;N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride is 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;N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride?
The InChIKey is AKPQOACCSVQJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O.C25H26N6.C3H3ClO/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.
What are the key properties of 8-(3-aminophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;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;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 965.61 g/mol, XLogP of 10.23, 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;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 157145130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).