3,3-difluoro-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;2-methyl-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide

C57H56F2N12O2 — CID 159691341

IUPAC3,3-difluoro-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;2-methyl-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide
SMILESC=C(C)C(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc23)c1.CN1CCN(c2ccc(Nc3ncc4cccc(-c5cccc(NC(=O)C=C(F)F)c5)c4n3)cc2)CC1
InChIInChI=1S/C29H30N6O.C28H26F2N6O/c1-20(2)28(36)31-24-8-4-6-21(18-24)26-9-5-7-22-19-30-29(33-27(22)26)32-23-10-12-25(13-11-23)35-16-14-34(3)15-17-35;1-35-12-14-36(15-13-35)23-10-8-21(9-11-23)33-28-31-18-20-5-3-7-24(27(20)34-28)19-4-2-6-22(16-19)32-26(37)17-25(29)30/h4-13,18-19H,1,14-17H2,2-3H3,(H,31,36)(H,30,32,33);2-11,16-18H,12-15H2,1H3,(H,32,37)(H,31,33,34)
InChIKeyMWLJZTRCLFFQHD-UHFFFAOYSA-N
MW979.15 g/mol
LogP10.82
Rot. Bonds12

About 3,3-difluoro-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;2-methyl-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide

3,3-difluoro-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;2-methyl-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide (PubChem CID 159691341) has the molecular formula C57H56F2N12O2 and a molecular weight of 979.15 g/mol. Its IUPAC name is 3,3-difluoro-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;2-methyl-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name3,3-difluoro-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;2-methyl-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide
PubChem CID159691341
Molecular FormulaC57H56F2N12O2
Molecular Weight979.15 g/mol
Exact Mass978.46
IUPAC Name3,3-difluoro-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;2-methyl-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide
SMILESC=C(C)C(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc23)c1.CN1CCN(c2ccc(Nc3ncc4cccc(-c5cccc(NC(=O)C=C(F)F)c5)c4n3)cc2)CC1
InChIInChI=1S/C29H30N6O.C28H26F2N6O/c1-20(2)28(36)31-24-8-4-6-21(18-24)26-9-5-7-22-19-30-29(33-27(22)26)32-23-10-12-25(13-11-23)35-16-14-34(3)15-17-35;1-35-12-14-36(15-13-35)23-10-8-21(9-11-23)33-28-31-18-20-5-3-7-24(27(20)34-28)19-4-2-6-22(16-19)32-26(37)17-25(29)30/h4-13,18-19H,1,14-17H2,2-3H3,(H,31,36)(H,30,32,33);2-11,16-18H,12-15H2,1H3,(H,32,37)(H,31,33,34)
InChIKeyMWLJZTRCLFFQHD-UHFFFAOYSA-N
XLogP10.82
TPSA146.78 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500979.15
LogP ≤ 510.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3,3-difluoro-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;2-methyl-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Olafertinib
CID 117909640
1-(4-(4-(2-(4-methylpiperazin-1-yl)acetyl)piperazin-1-yl)-3-(trifluoromethyl)phenyl)-9-(quinolin-3-yl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 49780813
9-(2-aminopyrimidin-5-yl)-1-(4-fluoro-3-(trifluoromethyl)phenyl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 51350806
4-methyl-N-{4-methyl-2-[4-(pyrimidin-2-yl)piperazin-1-yl]quinolin-6-yl}cyclohexane-1-carboxamide
CID 4244680
N-[3-[7-[4-(4-ethylpiperazin-1-yl)anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 11181283
4-methyl-N-(2-methyl-3-(trifluoromethyl)phenyl)-3-(2-(2-(piperidin-1-yl)ethylamino)quinazolin-6-yl)benzamide
CID 16086076
N-methyl-N-[4-[(6-pyridin-4-ylquinazolin-2-yl)amino]phenyl]acetamide
CID 24891647
3-Methyl-1-(4-(4-propionylpiperazin-1-yl)-3-(trifluoromethyl)phenyl)-9-(quinolin-3-yl)-3,4-dihydropyrimido[5,4-c]quinolin-2(1H)-one
CID 46191571
1-(4-(4-propionylpiperazin-1-yl)-3-(trifluoromethyl)phenyl)-9-(quinolin-3-yl)-3,4-dihydropyrimido[5,4-c]quinolin-2(1H)-one
CID 46191573
1-(4-(piperazin-1-yl)-3-(trifluoromethyl)phenyl)-9-(quinolin-3-yl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 49780179
9-(2-aminopyrimidin-5-yl)-1-(4-fluoro-3-methylphenyl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 51350921
4-[4-[9-(2-aminopyrimidin-5-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)benzamide
CID 56663021

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;2-methyl-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide?
The IUPAC name of 3,3-difluoro-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;2-methyl-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide (CID 159691341) is 3,3-difluoro-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;2-methyl-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide.
What is the SMILES notation for 3,3-difluoro-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;2-methyl-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide?
The canonical SMILES for 3,3-difluoro-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;2-methyl-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide is C=C(C)C(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc23)c1.CN1CCN(c2ccc(Nc3ncc4cccc(-c5cccc(NC(=O)C=C(F)F)c5)c4n3)cc2)CC1.
What is the InChIKey of 3,3-difluoro-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;2-methyl-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide?
The InChIKey is MWLJZTRCLFFQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O.C28H26F2N6O/c1-20(2)28(36)31-24-8-4-6-21(18-24)26-9-5-7-22-19-30-29(33-27(22)26)32-23-10-12-25(13-11-23)35-16-14-34(3)15-17-35;1-35-12-14-36(15-13-35)23-10-8-21(9-11-23)33-28-31-18-20-5-3-7-24(27(20)34-28)19-4-2-6-22(16-19)32-26(37)17-25(29)30/h4-13,18-19H,1,14-17H2,2-3H3,(H,31,36)(H,30,32,33);2-11,16-18H,12-15H2,1H3,(H,32,37)(H,31,33,34).
What are the key properties of 3,3-difluoro-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;2-methyl-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide?
3,3-difluoro-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;2-methyl-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide has a molecular weight of 979.15 g/mol, XLogP of 10.82, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;2-methyl-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 159691341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).