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

C40H32F2N8O2 — CID 167690986

IUPACN-[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
SMILESC=CC(=O)Nc1cc2c(Nc3cccc(C)c3F)ncnc2cc1C#CC.[3H]C(=O)Nc1cc2c(Nc3cccc(C)c3F)ncnc2cc1C#CC
InChIInChI=1S/C21H17FN4O.C19H15FN4O/c1-4-7-14-10-18-15(11-17(14)25-19(27)5-2)21(24-12-23-18)26-16-9-6-8-13(3)20(16)22;1-3-5-13-8-17-14(9-16(13)23-11-25)19(22-10-21-17)24-15-7-4-6-12(2)18(15)20/h5-6,8-12H,2H2,1,3H3,(H,25,27)(H,23,24,26);4,6-11H,1-2H3,(H,23,25)(H,21,22,24)/i;11T
InChIKeyWYAXWPNXNLNDSM-XECQUTHPSA-N
MW696.75 g/mol
LogP8.08
Rot. Bonds7

About 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

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 (PubChem CID 167690986) has the molecular formula C40H32F2N8O2 and a molecular weight of 696.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID167690986
Molecular FormulaC40H32F2N8O2
Molecular Weight696.75 g/mol
Exact Mass696.27
IUPAC NameN-[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
SMILESC=CC(=O)Nc1cc2c(Nc3cccc(C)c3F)ncnc2cc1C#CC.[3H]C(=O)Nc1cc2c(Nc3cccc(C)c3F)ncnc2cc1C#CC
InChIInChI=1S/C21H17FN4O.C19H15FN4O/c1-4-7-14-10-18-15(11-17(14)25-19(27)5-2)21(24-12-23-18)26-16-9-6-8-13(3)20(16)22;1-3-5-13-8-17-14(9-16(13)23-11-25)19(22-10-21-17)24-15-7-4-6-12(2)18(15)20/h5-6,8-12H,2H2,1,3H3,(H,25,27)(H,23,24,26);4,6-11H,1-2H3,(H,23,25)(H,21,22,24)/i;11T
InChIKeyWYAXWPNXNLNDSM-XECQUTHPSA-N
XLogP8.08
TPSA133.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.75
LogP ≤ 58.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-anilino-7-prop-1-ynylquinazolin-6-yl)prop-2-enamide;ethane
CID 167542478
N-[4-[4-(dimethylamino)anilino]-7-[3-methyl-3-(4-methylpiperazin-1-yl)but-1-ynyl]quinazolin-6-yl]prop-2-enamide
CID 58998356
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-2-ynylquinazolin-6-yl)prop-2-enamide
CID 142929605
(E)-4-bromo-N-[4-(2-fluoro-3-methylanilino)-7-(2-propan-2-yloxyethoxy)quinazolin-6-yl]but-2-enamide
CID 145347200
(E)-4-(dimethylamino)-N-[4-(4-fluoro-3-methylanilino)-7-[2-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]ethynyl]quinazolin-6-yl]but-2-enamide
CID 118857941
[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-(4-bromoanilino)quinazolin-6-yl]prop-2-enamide
CID 15159375
N-[4-(3-chloro-4-fluoroanilino)-7-[2-[4-(cyanomethyl)piperazin-1-yl]propan-2-yl]quinazolin-6-yl]prop-2-enamide
CID 89321097
1-[(1S,4S)-5-[4-(2-fluoro-3-methylanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]prop-2-en-1-one
CID 166539367
N-[7-fluoro-4-(3-methylanilino)quinazolin-6-yl]acetamide
CID 19001462

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)Nc1cc2c(Nc3cccc(C)c3F)ncnc2cc1C#CC.[3H]C(=O)Nc1cc2c(Nc3cccc(C)c3F)ncnc2cc1C#CC.
What is the InChIKey of 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?
The InChIKey is WYAXWPNXNLNDSM-XECQUTHPSA-N. The full InChI is InChI=1S/C21H17FN4O.C19H15FN4O/c1-4-7-14-10-18-15(11-17(14)25-19(27)5-2)21(24-12-23-18)26-16-9-6-8-13(3)20(16)22;1-3-5-13-8-17-14(9-16(13)23-11-25)19(22-10-21-17)24-15-7-4-6-12(2)18(15)20/h5-6,8-12H,2H2,1,3H3,(H,25,27)(H,23,24,26);4,6-11H,1-2H3,(H,23,25)(H,21,22,24)/i;11T.
What are the key properties of 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?
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 has a molecular weight of 696.75 g/mol, XLogP of 8.08, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167690986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).