tert-butyl 4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazine-1-carboxylate;1-[4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride

C49H51ClF2N8O4 — CID 157419603

IUPACtert-butyl 4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazine-1-carboxylate;1-[4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)N1CCN(c2ncnc3cc(-c4ccccc4F)c(C)cc23)CC1.Cc1cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)ncnc2cc1-c1ccccc1F
InChIInChI=1S/C24H27FN4O2.C22H21FN4O.C3H3ClO/c1-16-13-19-21(14-18(16)17-7-5-6-8-20(17)25)26-15-27-22(19)28-9-11-29(12-10-28)23(30)31-24(2,3)4;1-3-21(28)26-8-10-27(11-9-26)22-18-12-15(2)17(13-20(18)24-14-25-22)16-6-4-5-7-19(16)23;1-2-3(4)5/h5-8,13-15H,9-12H2,1-4H3;3-7,12-14H,1,8-11H2,2H3;2H,1H2
InChIKeyBPGDYQARSUYSOL-UHFFFAOYSA-N
MW889.45 g/mol
LogP9.32
Rot. Bonds6

About tert-butyl 4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazine-1-carboxylate;1-[4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride

tert-butyl 4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazine-1-carboxylate;1-[4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride (PubChem CID 157419603) has the molecular formula C49H51ClF2N8O4 and a molecular weight of 889.45 g/mol. Its IUPAC name is tert-butyl 4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazine-1-carboxylate;1-[4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride.

Molecular Properties

Compound Nametert-butyl 4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazine-1-carboxylate;1-[4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride
PubChem CID157419603
Molecular FormulaC49H51ClF2N8O4
Molecular Weight889.45 g/mol
Exact Mass888.37
IUPAC Nametert-butyl 4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazine-1-carboxylate;1-[4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)N1CCN(c2ncnc3cc(-c4ccccc4F)c(C)cc23)CC1.Cc1cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)ncnc2cc1-c1ccccc1F
InChIInChI=1S/C24H27FN4O2.C22H21FN4O.C3H3ClO/c1-16-13-19-21(14-18(16)17-7-5-6-8-20(17)25)26-15-27-22(19)28-9-11-29(12-10-28)23(30)31-24(2,3)4;1-3-21(28)26-8-10-27(11-9-26)22-18-12-15(2)17(13-20(18)24-14-25-22)16-6-4-5-7-19(16)23;1-2-3(4)5/h5-8,13-15H,9-12H2,1-4H3;3-7,12-14H,1,8-11H2,2H3;2H,1H2
InChIKeyBPGDYQARSUYSOL-UHFFFAOYSA-N
XLogP9.32
TPSA124.96 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.45
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

US11236068, Example 21
CID 146624939
US11236068, Example 28
CID 153500941
Tert-butyl 4-[6-methyl-2-[(4-methyl-7,8,9,10-tetrahydrobenzo[h]quinazolin-2-yl)amino]pyrimidin-4-yl]piperazine-1-carboxylate
CID 172452128
1-[4-[7-(2-Fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118009521
1-[4-[7-(2,4-Difluorophenyl)-8-fluoro-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118010176
tert-Butyl-4-(7-(2,4-difluorophenyl)-8-fluoro-6-methylquinazolin-4-yl)piperazine-1-carboxylate
CID 118010436
tert-Butyl 4-(6-(trifluoromethyl)-7-(2-fluorophenyl)quinazolin-4-yl)piperazine-1-carboxylate
CID 118011155
1-[4-[6-(Trifluoromethyl)-7-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118019014
(E)-4-(dimethylamino)-1-[4-[8-fluoro-6,7-bis(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one
CID 118019047
1-[4-[7-(2,4-Difluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118019050
Tert-butyl 4-[8-fluoro-7-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate
CID 118019187
1-[4-[7-(2-Fluorophenyl)-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118328448

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazine-1-carboxylate;1-[4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride?
The IUPAC name of tert-butyl 4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazine-1-carboxylate;1-[4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride (CID 157419603) is tert-butyl 4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazine-1-carboxylate;1-[4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride.
What is the SMILES notation for tert-butyl 4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazine-1-carboxylate;1-[4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride?
The canonical SMILES for tert-butyl 4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazine-1-carboxylate;1-[4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)N1CCN(c2ncnc3cc(-c4ccccc4F)c(C)cc23)CC1.Cc1cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)ncnc2cc1-c1ccccc1F.
What is the InChIKey of tert-butyl 4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazine-1-carboxylate;1-[4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride?
The InChIKey is BPGDYQARSUYSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O2.C22H21FN4O.C3H3ClO/c1-16-13-19-21(14-18(16)17-7-5-6-8-20(17)25)26-15-27-22(19)28-9-11-29(12-10-28)23(30)31-24(2,3)4;1-3-21(28)26-8-10-27(11-9-26)22-18-12-15(2)17(13-20(18)24-14-25-22)16-6-4-5-7-19(16)23;1-2-3(4)5/h5-8,13-15H,9-12H2,1-4H3;3-7,12-14H,1,8-11H2,2H3;2H,1H2.
What are the key properties of tert-butyl 4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazine-1-carboxylate;1-[4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride?
tert-butyl 4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazine-1-carboxylate;1-[4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride has a molecular weight of 889.45 g/mol, XLogP of 9.32, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazine-1-carboxylate;1-[4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride is sourced from PubChem (CID 157419603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).