1-cyclopropyl-3-[4-(3-ethynylanilino)quinazolin-6-yl]-1-(pyridin-3-ylmethyl)urea;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(2-methylsulfanylethyl)urea;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(3-methylsulfanylpropyl)urea;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(oxan-4-yl)urea;N-[4-(3-ethynylanilino)quinazolin-6-yl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxamide;N-[4-(3-ethynylanilino)quinazolin-6-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide

C135H123F6N33O8S2 — CID 159578647

IUPAC1-cyclopropyl-3-[4-(3-ethynylanilino)quinazolin-6-yl]-1-(pyridin-3-ylmethyl)urea;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(2-methylsulfanylethyl)urea;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(3-methylsulfanylpropyl)urea;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(oxan-4-yl)urea;N-[4-(3-ethynylanilino)quinazolin-6-yl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxamide;N-[4-(3-ethynylanilino)quinazolin-6-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
SMILESC#Cc1cccc(Nc2ncnc3ccc(NC(=O)N(Cc4cccnc4)C4CC4)cc23)c1.C#Cc1cccc(Nc2ncnc3ccc(NC(=O)N4CCN(C(=O)C(F)(F)F)CC4)cc23)c1.C#Cc1cccc(Nc2ncnc3ccc(NC(=O)N4CCN(CC(F)(F)F)CC4)cc23)c1.C#Cc1cccc(Nc2ncnc3ccc(NC(=O)NC4CCOCC4)cc23)c1.C#Cc1cccc(Nc2ncnc3ccc(NC(=O)NCCCSC)cc23)c1.C#Cc1cccc(Nc2ncnc3ccc(NC(=O)NCCSC)cc23)c1
InChIInChI=1S/C26H22N6O.C23H19F3N6O2.C23H21F3N6O.C22H21N5O2.C21H21N5OS.C20H19N5OS/c1-2-18-5-3-7-20(13-18)30-25-23-14-21(8-11-24(23)28-17-29-25)31-26(33)32(22-9-10-22)16-19-6-4-12-27-15-19;1-2-15-4-3-5-16(12-15)29-20-18-13-17(6-7-19(18)27-14-28-20)30-22(34)32-10-8-31(9-11-32)21(33)23(24,25)26;1-2-16-4-3-5-17(12-16)29-21-19-13-18(6-7-20(19)27-15-28-21)30-22(33)32-10-8-31(9-11-32)14-23(24,25)26;1-2-15-4-3-5-17(12-15)25-21-19-13-18(6-7-20(19)23-14-24-21)27-22(28)26-16-8-10-29-11-9-16;1-3-15-6-4-7-16(12-15)25-20-18-13-17(8-9-19(18)23-14-24-20)26-21(27)22-10-5-11-28-2;1-3-14-5-4-6-15(11-14)24-19-17-12-16(7-8-18(17)22-13-23-19)25-20(26)21-9-10-27-2/h1,3-8,11-15,17,22H,9-10,16H2,(H,31,33)(H,28,29,30);1,3-7,12-14H,8-11H2,(H,30,34)(H,27,28,29);1,3-7,12-13,15H,8-11,14H2,(H,30,33)(H,27,28,29);1,3-7,12-14,16H,8-11H2,(H,23,24,25)(H2,26,27,28);1,4,6-9,12-14H,5,10-11H2,2H3,(H2,22,26,27)(H,23,24,25);1,4-8,11-13H,9-10H2,2H3,(H2,21,25,26)(H,22,23,24)
InChIKeyMISOCBMZHDUAPB-UHFFFAOYSA-N
MW2513.81 g/mol
LogP24.33
Rot. Bonds30

About 1-cyclopropyl-3-[4-(3-ethynylanilino)quinazolin-6-yl]-1-(pyridin-3-ylmethyl)urea;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(2-methylsulfanylethyl)urea;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(3-methylsulfanylpropyl)urea;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(oxan-4-yl)urea;N-[4-(3-ethynylanilino)quinazolin-6-yl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxamide;N-[4-(3-ethynylanilino)quinazolin-6-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide

1-cyclopropyl-3-[4-(3-ethynylanilino)quinazolin-6-yl]-1-(pyridin-3-ylmethyl)urea;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(2-methylsulfanylethyl)urea;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(3-methylsulfanylpropyl)urea;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(oxan-4-yl)urea;N-[4-(3-ethynylanilino)quinazolin-6-yl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxamide;N-[4-(3-ethynylanilino)quinazolin-6-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide (PubChem CID 159578647) has the molecular formula C135H123F6N33O8S2 and a molecular weight of 2513.81 g/mol. Its IUPAC name is 1-cyclopropyl-3-[4-(3-ethynylanilino)quinazolin-6-yl]-1-(pyridin-3-ylmethyl)urea;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(2-methylsulfanylethyl)urea;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(3-methylsulfanylpropyl)urea;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(oxan-4-yl)urea;N-[4-(3-ethynylanilino)quinazolin-6-yl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxamide;N-[4-(3-ethynylanilino)quinazolin-6-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name1-cyclopropyl-3-[4-(3-ethynylanilino)quinazolin-6-yl]-1-(pyridin-3-ylmethyl)urea;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(2-methylsulfanylethyl)urea;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(3-methylsulfanylpropyl)urea;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(oxan-4-yl)urea;N-[4-(3-ethynylanilino)quinazolin-6-yl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxamide;N-[4-(3-ethynylanilino)quinazolin-6-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
PubChem CID159578647
Molecular FormulaC135H123F6N33O8S2
Molecular Weight2513.81 g/mol
Exact Mass2511.96
IUPAC Name1-cyclopropyl-3-[4-(3-ethynylanilino)quinazolin-6-yl]-1-(pyridin-3-ylmethyl)urea;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(2-methylsulfanylethyl)urea;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(3-methylsulfanylpropyl)urea;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(oxan-4-yl)urea;N-[4-(3-ethynylanilino)quinazolin-6-yl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxamide;N-[4-(3-ethynylanilino)quinazolin-6-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
SMILESC#Cc1cccc(Nc2ncnc3ccc(NC(=O)N(Cc4cccnc4)C4CC4)cc23)c1.C#Cc1cccc(Nc2ncnc3ccc(NC(=O)N4CCN(C(=O)C(F)(F)F)CC4)cc23)c1.C#Cc1cccc(Nc2ncnc3ccc(NC(=O)N4CCN(CC(F)(F)F)CC4)cc23)c1.C#Cc1cccc(Nc2ncnc3ccc(NC(=O)NC4CCOCC4)cc23)c1.C#Cc1cccc(Nc2ncnc3ccc(NC(=O)NCCCSC)cc23)c1.C#Cc1cccc(Nc2ncnc3ccc(NC(=O)NCCSC)cc23)c1
InChIInChI=1S/C26H22N6O.C23H19F3N6O2.C23H21F3N6O.C22H21N5O2.C21H21N5OS.C20H19N5OS/c1-2-18-5-3-7-20(13-18)30-25-23-14-21(8-11-24(23)28-17-29-25)31-26(33)32(22-9-10-22)16-19-6-4-12-27-15-19;1-2-15-4-3-5-16(12-15)29-20-18-13-17(6-7-19(18)27-14-28-20)30-22(34)32-10-8-31(9-11-32)21(33)23(24,25)26;1-2-16-4-3-5-17(12-16)29-21-19-13-18(6-7-20(19)27-15-28-21)30-22(33)32-10-8-31(9-11-32)14-23(24,25)26;1-2-15-4-3-5-17(12-15)25-21-19-13-18(6-7-20(19)23-14-24-21)27-22(28)26-16-8-10-29-11-9-16;1-3-15-6-4-7-16(12-15)25-20-18-13-17(8-9-19(18)23-14-24-20)26-21(27)22-10-5-11-28-2;1-3-14-5-4-6-15(11-14)24-19-17-12-16(7-8-18(17)22-13-23-19)25-20(26)21-9-10-27-2/h1,3-8,11-15,17,22H,9-10,16H2,(H,31,33)(H,28,29,30);1,3-7,12-14H,8-11H2,(H,30,34)(H,27,28,29);1,3-7,12-13,15H,8-11,14H2,(H,30,33)(H,27,28,29);1,3-7,12-14,16H,8-11H2,(H,23,24,25)(H2,26,27,28);1,4,6-9,12-14H,5,10-11H2,2H3,(H2,22,26,27)(H,23,24,25);1,4-8,11-13H,9-10H2,2H3,(H2,21,25,26)(H,22,23,24)
InChIKeyMISOCBMZHDUAPB-UHFFFAOYSA-N
XLogP24.33
TPSA492.94 Ų
H-Bond Donors15
H-Bond Acceptors30
Rotatable Bonds30
Heavy Atoms184
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002513.81
LogP ≤ 524.33
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-cyclopropyl-3-[4-(3-ethynylanilino)quinazolin-6-yl]-1-(pyridin-3-ylmethyl)urea;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(2-methylsulfanylethyl)urea;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(3-methylsulfanylpropyl)urea;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(oxan-4-yl)urea;N-[4-(3-ethynylanilino)quinazolin-6-yl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxamide;N-[4-(3-ethynylanilino)quinazolin-6-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide with MolForge

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Related Compounds

1-[4-[2-[4-(3-Ethynylanilino)quinazolin-6-yl]acetyl]piperazin-1-yl]-2,2,2-trifluoroethanone;2-[4-(3-ethynylanilino)quinazolin-6-yl]-1-(4-methylpiperazin-1-yl)ethanone;1-[4-(3-ethynylanilino)quinazolin-6-yl]-6-methylsulfanylhexan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-5-methylsulfanylpentan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(oxan-4-yl)propan-2-one;2-[4-(3-ethynylanilino)quinazolin-6-yl]-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
CID 157824634
8-[(4-Cyclopentyl-3-pyridinyl)methyl]-6-(2-cyclopropylethynyl)-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[[3-[2-(dimethylamino)ethyl]-4-pyridinyl]methyl]-6-(3-methylbut-1-ynyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-8-[(4-phenylpyrimidin-5-yl)methyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynyl-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen
CID 159322663
8-[(4-Cyclopentyl-3-pyridinyl)methyl]-6-(2-cyclopropylethynyl)-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-[[2-[2-(dimethylamino)ethyl]-3-pyridinyl]methyl]-6-(3-methylbut-1-ynyl)-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-ethoxyethynyl)-8-[(4-phenylpyrimidin-5-yl)methyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;2-[4-(4-methylpiperazin-1-yl)anilino]-6-prop-1-ynyl-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one
CID 161426794
4-ethyl-N-[4-(3-ethynylanilino)quinazolin-6-yl]piperazine-1-carboxamide;3-[4-(3-ethynylanilino)quinazolin-6-yl]-1,1-bis(2-isocyanoethyl)urea;3-[4-(3-ethynylanilino)quinazolin-6-yl]-1,1-bis(isocyanomethyl)urea;N-[4-(3-ethynylanilino)quinazolin-6-yl]-3,3-difluoropiperidine-1-carboxamide;3-[4-(3-ethynylanilino)quinazolin-6-yl]-1-hexyl-1-methylurea;3-[4-(3-ethynylanilino)quinazolin-6-yl]-1-methyl-1-prop-2-enylurea;3-[4-(3-ethynylanilino)quinazolin-6-yl]-1-methyl-1-prop-2-ynylurea
CID 162083892
2-[2-(diethylamino)ethylamino]-N-[4-(3-ethynylanilino)quinazolin-6-yl]acetamide;2-(4-ethylpiperazin-1-yl)-N-[4-(3-ethynylanilino)quinazolin-6-yl]acetamide;3-[4-(3-ethynylanilino)quinazolin-7-yl]-1-(2-methoxyethyl)-1-methylurea;N-[4-(3-ethynylanilino)quinazolin-6-yl]-2-(4-methylpiperazin-1-yl)acetamide;N-[4-(3-ethynylanilino)quinazolin-6-yl]-2-(4-propan-2-ylpiperazin-1-yl)acetamide;N-[4-[1-(2-fluorophenyl)ethylamino]quinazolin-6-yl]-2-(4-methylpiperazin-1-yl)acetamide
CID 157584654
3-[4-(3-ethynylanilino)quinazolin-6-yl]-1H-imidazol-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(2-methoxyethyl)imidazol-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-methylimidazol-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(2-methylsulfanylethyl)imidazol-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(2-morpholin-4-ylethyl)imidazol-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(oxan-4-yl)imidazol-2-one
CID 157755672
1-[(2,4-difluorophenyl)methyl]-3-[4-(3-ethynylanilino)quinazolin-6-yl]urea;3-[4-(3-ethynylanilino)quinazolin-6-yl]-1-[(3-fluorophenyl)methyl]-1-methylurea;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-[(2-fluorophenyl)methyl]urea;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-[(3-fluorophenyl)methyl]urea;N-[4-(3-ethynylanilino)quinazolin-6-yl]piperidine-1-carboxamide;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(pyridin-3-ylmethyl)urea
CID 158253119
(3R)-3-(dimethylamino)-N-[4-(3-ethynylanilino)-7-fluoroquinazolin-6-yl]pyrrolidine-1-carboxamide;3-[4-(3-ethynylanilino)-7-fluoroquinazolin-6-yl]-1,1-bis(2-methoxyethyl)urea;3-[4-(3-ethynylanilino)-7-fluoroquinazolin-6-yl]-1-[(3-fluorophenyl)methyl]-1-methylurea;N-[4-(3-ethynylanilino)-7-fluoroquinazolin-6-yl]morpholine-4-carboxamide;N-[4-(3-ethynylanilino)-7-fluoroquinazolin-6-yl]piperidine-1-carboxamide;N-[4-(3-ethynylanilino)-7-fluoroquinazolin-6-yl]-4-pyrrolidin-1-ylpiperidine-1-carboxamide
CID 158799145
1-[4-(2-aminoethylamino)-6-methylpyrimidin-2-yl]-3-quinolin-2-ylurea;1-[4-(3-aminopropylamino)-6-methylpyrimidin-2-yl]-3-quinolin-2-ylurea;1-[4-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-2-yl]-3-quinolin-2-ylurea;1-[4-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-2-yl]-3-quinolin-6-ylurea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-quinolin-6-ylurea;1-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]-3-quinolin-2-ylurea;1-[4-methyl-6-(4-oxopentylamino)pyrimidin-2-yl]-3-quinolin-2-ylurea;N-[3-[[6-methyl-2-(quinolin-2-ylcarbamoylamino)pyrimidin-4-yl]amino]propyl]acetamide
CID 159397338
1-[4-(2-aminoethylamino)-6-methylpyrimidin-2-yl]-3-isoquinolin-3-ylurea;1-[4-(2-aminoethylamino)-6-methylpyrimidin-2-yl]-3-quinolin-2-ylurea;1-[4-(3-aminopropylamino)-6-methylpyrimidin-2-yl]-3-isoquinolin-3-ylurea;1-[4-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-2-yl]-3-quinolin-2-ylurea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-isoquinolin-3-ylurea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-quinolin-2-ylurea;N-[3-[[2-(isoquinolin-3-ylcarbamoylamino)-6-methylpyrimidin-4-yl]amino]propyl]acetamide;1-isoquinolin-3-yl-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea
CID 160839466

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[4-(3-ethynylanilino)quinazolin-6-yl]-1-(pyridin-3-ylmethyl)urea;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(2-methylsulfanylethyl)urea;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(3-methylsulfanylpropyl)urea;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(oxan-4-yl)urea;N-[4-(3-ethynylanilino)quinazolin-6-yl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxamide;N-[4-(3-ethynylanilino)quinazolin-6-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
The IUPAC name of 1-cyclopropyl-3-[4-(3-ethynylanilino)quinazolin-6-yl]-1-(pyridin-3-ylmethyl)urea;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(2-methylsulfanylethyl)urea;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(3-methylsulfanylpropyl)urea;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(oxan-4-yl)urea;N-[4-(3-ethynylanilino)quinazolin-6-yl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxamide;N-[4-(3-ethynylanilino)quinazolin-6-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide (CID 159578647) is 1-cyclopropyl-3-[4-(3-ethynylanilino)quinazolin-6-yl]-1-(pyridin-3-ylmethyl)urea;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(2-methylsulfanylethyl)urea;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(3-methylsulfanylpropyl)urea;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(oxan-4-yl)urea;N-[4-(3-ethynylanilino)quinazolin-6-yl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxamide;N-[4-(3-ethynylanilino)quinazolin-6-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide.
What is the SMILES notation for 1-cyclopropyl-3-[4-(3-ethynylanilino)quinazolin-6-yl]-1-(pyridin-3-ylmethyl)urea;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(2-methylsulfanylethyl)urea;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(3-methylsulfanylpropyl)urea;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(oxan-4-yl)urea;N-[4-(3-ethynylanilino)quinazolin-6-yl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxamide;N-[4-(3-ethynylanilino)quinazolin-6-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
The canonical SMILES for 1-cyclopropyl-3-[4-(3-ethynylanilino)quinazolin-6-yl]-1-(pyridin-3-ylmethyl)urea;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(2-methylsulfanylethyl)urea;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(3-methylsulfanylpropyl)urea;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(oxan-4-yl)urea;N-[4-(3-ethynylanilino)quinazolin-6-yl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxamide;N-[4-(3-ethynylanilino)quinazolin-6-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide is C#Cc1cccc(Nc2ncnc3ccc(NC(=O)N(Cc4cccnc4)C4CC4)cc23)c1.C#Cc1cccc(Nc2ncnc3ccc(NC(=O)N4CCN(C(=O)C(F)(F)F)CC4)cc23)c1.C#Cc1cccc(Nc2ncnc3ccc(NC(=O)N4CCN(CC(F)(F)F)CC4)cc23)c1.C#Cc1cccc(Nc2ncnc3ccc(NC(=O)NC4CCOCC4)cc23)c1.C#Cc1cccc(Nc2ncnc3ccc(NC(=O)NCCCSC)cc23)c1.C#Cc1cccc(Nc2ncnc3ccc(NC(=O)NCCSC)cc23)c1.
What is the InChIKey of 1-cyclopropyl-3-[4-(3-ethynylanilino)quinazolin-6-yl]-1-(pyridin-3-ylmethyl)urea;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(2-methylsulfanylethyl)urea;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(3-methylsulfanylpropyl)urea;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(oxan-4-yl)urea;N-[4-(3-ethynylanilino)quinazolin-6-yl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxamide;N-[4-(3-ethynylanilino)quinazolin-6-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
The InChIKey is MISOCBMZHDUAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O.C23H19F3N6O2.C23H21F3N6O.C22H21N5O2.C21H21N5OS.C20H19N5OS/c1-2-18-5-3-7-20(13-18)30-25-23-14-21(8-11-24(23)28-17-29-25)31-26(33)32(22-9-10-22)16-19-6-4-12-27-15-19;1-2-15-4-3-5-16(12-15)29-20-18-13-17(6-7-19(18)27-14-28-20)30-22(34)32-10-8-31(9-11-32)21(33)23(24,25)26;1-2-16-4-3-5-17(12-16)29-21-19-13-18(6-7-20(19)27-15-28-21)30-22(33)32-10-8-31(9-11-32)14-23(24,25)26;1-2-15-4-3-5-17(12-15)25-21-19-13-18(6-7-20(19)23-14-24-21)27-22(28)26-16-8-10-29-11-9-16;1-3-15-6-4-7-16(12-15)25-20-18-13-17(8-9-19(18)23-14-24-20)26-21(27)22-10-5-11-28-2;1-3-14-5-4-6-15(11-14)24-19-17-12-16(7-8-18(17)22-13-23-19)25-20(26)21-9-10-27-2/h1,3-8,11-15,17,22H,9-10,16H2,(H,31,33)(H,28,29,30);1,3-7,12-14H,8-11H2,(H,30,34)(H,27,28,29);1,3-7,12-13,15H,8-11,14H2,(H,30,33)(H,27,28,29);1,3-7,12-14,16H,8-11H2,(H,23,24,25)(H2,26,27,28);1,4,6-9,12-14H,5,10-11H2,2H3,(H2,22,26,27)(H,23,24,25);1,4-8,11-13H,9-10H2,2H3,(H2,21,25,26)(H,22,23,24).
What are the key properties of 1-cyclopropyl-3-[4-(3-ethynylanilino)quinazolin-6-yl]-1-(pyridin-3-ylmethyl)urea;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(2-methylsulfanylethyl)urea;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(3-methylsulfanylpropyl)urea;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(oxan-4-yl)urea;N-[4-(3-ethynylanilino)quinazolin-6-yl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxamide;N-[4-(3-ethynylanilino)quinazolin-6-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
1-cyclopropyl-3-[4-(3-ethynylanilino)quinazolin-6-yl]-1-(pyridin-3-ylmethyl)urea;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(2-methylsulfanylethyl)urea;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(3-methylsulfanylpropyl)urea;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(oxan-4-yl)urea;N-[4-(3-ethynylanilino)quinazolin-6-yl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxamide;N-[4-(3-ethynylanilino)quinazolin-6-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide has a molecular weight of 2513.81 g/mol, XLogP of 24.33, 30 rotatable bonds, 15 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[4-(3-ethynylanilino)quinazolin-6-yl]-1-(pyridin-3-ylmethyl)urea;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(2-methylsulfanylethyl)urea;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(3-methylsulfanylpropyl)urea;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(oxan-4-yl)urea;N-[4-(3-ethynylanilino)quinazolin-6-yl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxamide;N-[4-(3-ethynylanilino)quinazolin-6-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide is sourced from PubChem (CID 159578647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).