N-[4-[4-(dimethylamino)anilino]-7-[3-methyl-3-(4-methylpiperazin-1-yl)but-1-ynyl]quinazolin-6-yl]prop-2-enamide

C29H35N7O — CID 58998356

IUPACN-[4-[4-(dimethylamino)anilino]-7-[3-methyl-3-(4-methylpiperazin-1-yl)but-1-ynyl]quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(Nc3ccc(N(C)C)cc3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1
InChIInChI=1S/C29H35N7O/c1-7-27(37)33-25-19-24-26(18-21(25)12-13-29(2,3)36-16-14-35(6)15-17-36)30-20-31-28(24)32-22-8-10-23(11-9-22)34(4)5/h7-11,18-20H,1,14-17H2,2-6H3,(H,33,37)(H,30,31,32)
InChIKeyVNBCVFJIGYXNKQ-UHFFFAOYSA-N
MW497.65 g/mol
LogP3.94
Rot. Bonds6

About N-[4-[4-(dimethylamino)anilino]-7-[3-methyl-3-(4-methylpiperazin-1-yl)but-1-ynyl]quinazolin-6-yl]prop-2-enamide

N-[4-[4-(dimethylamino)anilino]-7-[3-methyl-3-(4-methylpiperazin-1-yl)but-1-ynyl]quinazolin-6-yl]prop-2-enamide (PubChem CID 58998356) has the molecular formula C29H35N7O and a molecular weight of 497.65 g/mol. Its IUPAC name is N-[4-[4-(dimethylamino)anilino]-7-[3-methyl-3-(4-methylpiperazin-1-yl)but-1-ynyl]quinazolin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[4-(dimethylamino)anilino]-7-[3-methyl-3-(4-methylpiperazin-1-yl)but-1-ynyl]quinazolin-6-yl]prop-2-enamide
PubChem CID58998356
Molecular FormulaC29H35N7O
Molecular Weight497.65 g/mol
Exact Mass497.29
IUPAC NameN-[4-[4-(dimethylamino)anilino]-7-[3-methyl-3-(4-methylpiperazin-1-yl)but-1-ynyl]quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(Nc3ccc(N(C)C)cc3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1
InChIInChI=1S/C29H35N7O/c1-7-27(37)33-25-19-24-26(18-21(25)12-13-29(2,3)36-16-14-35(6)15-17-36)30-20-31-28(24)32-22-8-10-23(11-9-22)34(4)5/h7-11,18-20H,1,14-17H2,2-6H3,(H,33,37)(H,30,31,32)
InChIKeyVNBCVFJIGYXNKQ-UHFFFAOYSA-N
XLogP3.94
TPSA76.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.65
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-chloro-4-fluoroanilino)-7-(3-methyl-3-piperazin-1-ylbut-1-ynyl)quinazolin-6-yl]prop-2-enamide
CID 58998004
N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-(isocyanomethyl)piperazin-1-yl]-3-methylbut-1-ynyl]quinazolin-6-yl]prop-2-enamide
CID 58998137
N-(4-anilino-7-prop-1-ynylquinazolin-6-yl)prop-2-enamide;ethane
CID 167542478
N-[4-(2-fluoro-3-methylanilino)-7-prop-1-ynylquinazolin-6-yl]prop-2-enamide;N-[4-(2-fluoro-3-methylanilino)-7-prop-1-ynylquinazolin-6-yl]-1-tritioformamide
CID 167690986
[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-6-(prop-2-enoylamino)quinazolin-7-yl]-2-methylbut-3-yn-2-yl]-methylcarbamic acid
CID 146470166
N-[4-(3-chloro-4-fluoroanilino)-7-[2-[4-(cyanomethyl)piperazin-1-yl]propan-2-yl]quinazolin-6-yl]prop-2-enamide
CID 89321097
N-[4-[4-fluoro-3-(iodomethyl)anilino]-7-[(E)-4-(4-methylpiperazin-1-yl)but-1-enyl]quinazolin-6-yl]prop-2-enamide
CID 89321034
N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylbut-1-ynyl]quinazolin-6-yl]methanesulfonamide
CID 58998197
N-(4-anilino-7-prop-2-ynylquinazolin-6-yl)prop-2-enamide
CID 142929605
N-[4-[4-fluoro-3-(iodomethyl)anilino]-7-[4-(4-methylpiperazin-1-yl)oxan-4-yl]quinazolin-6-yl]prop-2-enamide
CID 89321110
N-[4-(4-bromoanilino)quinazolin-6-yl]prop-2-enamide
CID 15159375
N-[4-[[7-(2-methoxyethoxy)-6-(prop-2-enoylamino)quinazolin-4-yl]amino]-2-(trifluoromethyl)phenyl]prop-2-enamide
CID 66556108

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(dimethylamino)anilino]-7-[3-methyl-3-(4-methylpiperazin-1-yl)but-1-ynyl]quinazolin-6-yl]prop-2-enamide?
The IUPAC name of N-[4-[4-(dimethylamino)anilino]-7-[3-methyl-3-(4-methylpiperazin-1-yl)but-1-ynyl]quinazolin-6-yl]prop-2-enamide (CID 58998356) is N-[4-[4-(dimethylamino)anilino]-7-[3-methyl-3-(4-methylpiperazin-1-yl)but-1-ynyl]quinazolin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[4-[4-(dimethylamino)anilino]-7-[3-methyl-3-(4-methylpiperazin-1-yl)but-1-ynyl]quinazolin-6-yl]prop-2-enamide?
The canonical SMILES for N-[4-[4-(dimethylamino)anilino]-7-[3-methyl-3-(4-methylpiperazin-1-yl)but-1-ynyl]quinazolin-6-yl]prop-2-enamide is C=CC(=O)Nc1cc2c(Nc3ccc(N(C)C)cc3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1.
What is the InChIKey of N-[4-[4-(dimethylamino)anilino]-7-[3-methyl-3-(4-methylpiperazin-1-yl)but-1-ynyl]quinazolin-6-yl]prop-2-enamide?
The InChIKey is VNBCVFJIGYXNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O/c1-7-27(37)33-25-19-24-26(18-21(25)12-13-29(2,3)36-16-14-35(6)15-17-36)30-20-31-28(24)32-22-8-10-23(11-9-22)34(4)5/h7-11,18-20H,1,14-17H2,2-6H3,(H,33,37)(H,30,31,32).
What are the key properties of N-[4-[4-(dimethylamino)anilino]-7-[3-methyl-3-(4-methylpiperazin-1-yl)but-1-ynyl]quinazolin-6-yl]prop-2-enamide?
N-[4-[4-(dimethylamino)anilino]-7-[3-methyl-3-(4-methylpiperazin-1-yl)but-1-ynyl]quinazolin-6-yl]prop-2-enamide has a molecular weight of 497.65 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(dimethylamino)anilino]-7-[3-methyl-3-(4-methylpiperazin-1-yl)but-1-ynyl]quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 58998356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).