bis(8-(3-acetamidoprop-1-en-2-yl)-N-methylquinoline-4-carboxamide);8-[(2S)-1-aminopropan-2-yl]-N-methylquinoline-4-carboxamide;tert-butyl N-[2-[4-(methylcarbamoyl)quinolin-8-yl]prop-2-enyl]carbamate;8-[(2S)-1-[(6-chloropyrimidin-4-yl)amino]propan-2-yl]-N-methylquinoline-4-carboxamide;4,6-dichloropyrimidine;ethane;sulfane

C89H106Cl3N19O9S3 — CID 158777212

IUPACbis(8-(3-acetamidoprop-1-en-2-yl)-N-methylquinoline-4-carboxamide);8-[(2S)-1-aminopropan-2-yl]-N-methylquinoline-4-carboxamide;tert-butyl N-[2-[4-(methylcarbamoyl)quinolin-8-yl]prop-2-enyl]carbamate;8-[(2S)-1-[(6-chloropyrimidin-4-yl)amino]propan-2-yl]-N-methylquinoline-4-carboxamide;4,6-dichloropyrimidine;ethane;sulfane
SMILESC=C(CNC(=O)OC(C)(C)C)c1cccc2c(C(=O)NC)ccnc12.C=C(CNC(C)=O)c1cccc2c(C(=O)NC)ccnc12.C=C(CNC(C)=O)c1cccc2c(C(=O)NC)ccnc12.CC.CNC(=O)c1ccnc2c([C@H](C)CN)cccc12.CNC(=O)c1ccnc2c([C@H](C)CNc3cc(Cl)ncn3)cccc12.Clc1cc(Cl)ncn1.S.S.S
InChIInChI=1S/C19H23N3O3.C18H18ClN5O.2C16H17N3O2.C14H17N3O.C4H2Cl2N2.C2H6.3H2S/c1-12(11-22-18(24)25-19(2,3)4)13-7-6-8-14-15(17(23)20-5)9-10-21-16(13)14;1-11(9-22-16-8-15(19)23-10-24-16)12-4-3-5-13-14(18(25)20-2)6-7-21-17(12)13;2*1-10(9-19-11(2)20)12-5-4-6-13-14(16(21)17-3)7-8-18-15(12)13;1-9(8-15)10-4-3-5-11-12(14(18)16-2)6-7-17-13(10)11;5-3-1-4(6)8-2-7-3;1-2;;;/h6-10H,1,11H2,2-5H3,(H,20,23)(H,22,24);3-8,10-11H,9H2,1-2H3,(H,20,25)(H,22,23,24);2*4-8H,1,9H2,2-3H3,(H,17,21)(H,19,20);3-7,9H,8,15H2,1-2H3,(H,16,18);1-2H;1-2H3;3*1H2/t;11-;;;9-;;;;;/m.1..1...../s1
InChIKeyIQPPOIUDIUOKDZ-HUPBLQROSA-N
MW1788.51 g/mol
LogP14.68
Rot. Bonds20

About bis(8-(3-acetamidoprop-1-en-2-yl)-N-methylquinoline-4-carboxamide);8-[(2S)-1-aminopropan-2-yl]-N-methylquinoline-4-carboxamide;tert-butyl N-[2-[4-(methylcarbamoyl)quinolin-8-yl]prop-2-enyl]carbamate;8-[(2S)-1-[(6-chloropyrimidin-4-yl)amino]propan-2-yl]-N-methylquinoline-4-carboxamide;4,6-dichloropyrimidine;ethane;sulfane

bis(8-(3-acetamidoprop-1-en-2-yl)-N-methylquinoline-4-carboxamide);8-[(2S)-1-aminopropan-2-yl]-N-methylquinoline-4-carboxamide;tert-butyl N-[2-[4-(methylcarbamoyl)quinolin-8-yl]prop-2-enyl]carbamate;8-[(2S)-1-[(6-chloropyrimidin-4-yl)amino]propan-2-yl]-N-methylquinoline-4-carboxamide;4,6-dichloropyrimidine;ethane;sulfane (PubChem CID 158777212) has the molecular formula C89H106Cl3N19O9S3 and a molecular weight of 1788.51 g/mol. Its IUPAC name is bis(8-(3-acetamidoprop-1-en-2-yl)-N-methylquinoline-4-carboxamide);8-[(2S)-1-aminopropan-2-yl]-N-methylquinoline-4-carboxamide;tert-butyl N-[2-[4-(methylcarbamoyl)quinolin-8-yl]prop-2-enyl]carbamate;8-[(2S)-1-[(6-chloropyrimidin-4-yl)amino]propan-2-yl]-N-methylquinoline-4-carboxamide;4,6-dichloropyrimidine;ethane;sulfane.

Molecular Properties

Compound Namebis(8-(3-acetamidoprop-1-en-2-yl)-N-methylquinoline-4-carboxamide);8-[(2S)-1-aminopropan-2-yl]-N-methylquinoline-4-carboxamide;tert-butyl N-[2-[4-(methylcarbamoyl)quinolin-8-yl]prop-2-enyl]carbamate;8-[(2S)-1-[(6-chloropyrimidin-4-yl)amino]propan-2-yl]-N-methylquinoline-4-carboxamide;4,6-dichloropyrimidine;ethane;sulfane
PubChem CID158777212
Molecular FormulaC89H106Cl3N19O9S3
Molecular Weight1788.51 g/mol
Exact Mass1785.66
IUPAC Namebis(8-(3-acetamidoprop-1-en-2-yl)-N-methylquinoline-4-carboxamide);8-[(2S)-1-aminopropan-2-yl]-N-methylquinoline-4-carboxamide;tert-butyl N-[2-[4-(methylcarbamoyl)quinolin-8-yl]prop-2-enyl]carbamate;8-[(2S)-1-[(6-chloropyrimidin-4-yl)amino]propan-2-yl]-N-methylquinoline-4-carboxamide;4,6-dichloropyrimidine;ethane;sulfane
SMILESC=C(CNC(=O)OC(C)(C)C)c1cccc2c(C(=O)NC)ccnc12.C=C(CNC(C)=O)c1cccc2c(C(=O)NC)ccnc12.C=C(CNC(C)=O)c1cccc2c(C(=O)NC)ccnc12.CC.CNC(=O)c1ccnc2c([C@H](C)CN)cccc12.CNC(=O)c1ccnc2c([C@H](C)CNc3cc(Cl)ncn3)cccc12.Clc1cc(Cl)ncn1.S.S.S
InChIInChI=1S/C19H23N3O3.C18H18ClN5O.2C16H17N3O2.C14H17N3O.C4H2Cl2N2.C2H6.3H2S/c1-12(11-22-18(24)25-19(2,3)4)13-7-6-8-14-15(17(23)20-5)9-10-21-16(13)14;1-11(9-22-16-8-15(19)23-10-24-16)12-4-3-5-13-14(18(25)20-2)6-7-21-17(12)13;2*1-10(9-19-11(2)20)12-5-4-6-13-14(16(21)17-3)7-8-18-15(12)13;1-9(8-15)10-4-3-5-11-12(14(18)16-2)6-7-17-13(10)11;5-3-1-4(6)8-2-7-3;1-2;;;/h6-10H,1,11H2,2-5H3,(H,20,23)(H,22,24);3-8,10-11H,9H2,1-2H3,(H,20,25)(H,22,23,24);2*4-8H,1,9H2,2-3H3,(H,17,21)(H,19,20);3-7,9H,8,15H2,1-2H3,(H,16,18);1-2H;1-2H3;3*1H2/t;11-;;;9-;;;;;/m.1..1...../s1
InChIKeyIQPPOIUDIUOKDZ-HUPBLQROSA-N
XLogP14.68
TPSA396.09 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001788.51
LogP ≤ 514.68
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

Analyze bis(8-(3-acetamidoprop-1-en-2-yl)-N-methylquinoline-4-carboxamide);8-[(2S)-1-aminopropan-2-yl]-N-methylquinoline-4-carboxamide;tert-butyl N-[2-[4-(methylcarbamoyl)quinolin-8-yl]prop-2-enyl]carbamate;8-[(2S)-1-[(6-chloropyrimidin-4-yl)amino]propan-2-yl]-N-methylquinoline-4-carboxamide;4,6-dichloropyrimidine;ethane;sulfane with MolForge

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Related Compounds

US10023557, Example 195
CID 124182091
5-fluoro-N-methyl-8-[1-[[6-[2-(1-methylpiperidin-4-yl)oxypyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
CID 89969413
5-fluoro-N-methyl-8-[(2S)-1-[[6-[6-[(1-methylpiperidin-4-yl)methyl]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
CID 121440470
3-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
CID 121440476
5-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
CID 121440480
5-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[(1-methylpiperidin-4-yl)methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
CID 121440483
8-[(2S)-1-[[6-[6-[(1-acetylpiperidin-4-yl)methyl]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide
CID 121440484
8-[(2S)-1-[[6-[6-[(1-acetylpiperidin-4-yl)methyl]-3-pyridinyl]pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide
CID 121440507
8-[(2S)-1-[[6-[2-[(1-acetylpiperidin-4-yl)methyl]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide
CID 121440509
8-[(2S)-1-[[6-[2-[(1-acetylpiperidin-4-yl)amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide
CID 121440531
5-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[(1-propanoylpiperidin-4-yl)amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
CID 121440533
8-[(2S)-1-[[6-[2-[(1-acetylpiperidin-4-yl)-methylamino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide
CID 121440538

Frequently Asked Questions

What is the IUPAC name of bis(8-(3-acetamidoprop-1-en-2-yl)-N-methylquinoline-4-carboxamide);8-[(2S)-1-aminopropan-2-yl]-N-methylquinoline-4-carboxamide;tert-butyl N-[2-[4-(methylcarbamoyl)quinolin-8-yl]prop-2-enyl]carbamate;8-[(2S)-1-[(6-chloropyrimidin-4-yl)amino]propan-2-yl]-N-methylquinoline-4-carboxamide;4,6-dichloropyrimidine;ethane;sulfane?
The IUPAC name of bis(8-(3-acetamidoprop-1-en-2-yl)-N-methylquinoline-4-carboxamide);8-[(2S)-1-aminopropan-2-yl]-N-methylquinoline-4-carboxamide;tert-butyl N-[2-[4-(methylcarbamoyl)quinolin-8-yl]prop-2-enyl]carbamate;8-[(2S)-1-[(6-chloropyrimidin-4-yl)amino]propan-2-yl]-N-methylquinoline-4-carboxamide;4,6-dichloropyrimidine;ethane;sulfane (CID 158777212) is bis(8-(3-acetamidoprop-1-en-2-yl)-N-methylquinoline-4-carboxamide);8-[(2S)-1-aminopropan-2-yl]-N-methylquinoline-4-carboxamide;tert-butyl N-[2-[4-(methylcarbamoyl)quinolin-8-yl]prop-2-enyl]carbamate;8-[(2S)-1-[(6-chloropyrimidin-4-yl)amino]propan-2-yl]-N-methylquinoline-4-carboxamide;4,6-dichloropyrimidine;ethane;sulfane.
What is the SMILES notation for bis(8-(3-acetamidoprop-1-en-2-yl)-N-methylquinoline-4-carboxamide);8-[(2S)-1-aminopropan-2-yl]-N-methylquinoline-4-carboxamide;tert-butyl N-[2-[4-(methylcarbamoyl)quinolin-8-yl]prop-2-enyl]carbamate;8-[(2S)-1-[(6-chloropyrimidin-4-yl)amino]propan-2-yl]-N-methylquinoline-4-carboxamide;4,6-dichloropyrimidine;ethane;sulfane?
The canonical SMILES for bis(8-(3-acetamidoprop-1-en-2-yl)-N-methylquinoline-4-carboxamide);8-[(2S)-1-aminopropan-2-yl]-N-methylquinoline-4-carboxamide;tert-butyl N-[2-[4-(methylcarbamoyl)quinolin-8-yl]prop-2-enyl]carbamate;8-[(2S)-1-[(6-chloropyrimidin-4-yl)amino]propan-2-yl]-N-methylquinoline-4-carboxamide;4,6-dichloropyrimidine;ethane;sulfane is C=C(CNC(=O)OC(C)(C)C)c1cccc2c(C(=O)NC)ccnc12.C=C(CNC(C)=O)c1cccc2c(C(=O)NC)ccnc12.C=C(CNC(C)=O)c1cccc2c(C(=O)NC)ccnc12.CC.CNC(=O)c1ccnc2c([C@H](C)CN)cccc12.CNC(=O)c1ccnc2c([C@H](C)CNc3cc(Cl)ncn3)cccc12.Clc1cc(Cl)ncn1.S.S.S.
What is the InChIKey of bis(8-(3-acetamidoprop-1-en-2-yl)-N-methylquinoline-4-carboxamide);8-[(2S)-1-aminopropan-2-yl]-N-methylquinoline-4-carboxamide;tert-butyl N-[2-[4-(methylcarbamoyl)quinolin-8-yl]prop-2-enyl]carbamate;8-[(2S)-1-[(6-chloropyrimidin-4-yl)amino]propan-2-yl]-N-methylquinoline-4-carboxamide;4,6-dichloropyrimidine;ethane;sulfane?
The InChIKey is IQPPOIUDIUOKDZ-HUPBLQROSA-N. The full InChI is InChI=1S/C19H23N3O3.C18H18ClN5O.2C16H17N3O2.C14H17N3O.C4H2Cl2N2.C2H6.3H2S/c1-12(11-22-18(24)25-19(2,3)4)13-7-6-8-14-15(17(23)20-5)9-10-21-16(13)14;1-11(9-22-16-8-15(19)23-10-24-16)12-4-3-5-13-14(18(25)20-2)6-7-21-17(12)13;2*1-10(9-19-11(2)20)12-5-4-6-13-14(16(21)17-3)7-8-18-15(12)13;1-9(8-15)10-4-3-5-11-12(14(18)16-2)6-7-17-13(10)11;5-3-1-4(6)8-2-7-3;1-2;;;/h6-10H,1,11H2,2-5H3,(H,20,23)(H,22,24);3-8,10-11H,9H2,1-2H3,(H,20,25)(H,22,23,24);2*4-8H,1,9H2,2-3H3,(H,17,21)(H,19,20);3-7,9H,8,15H2,1-2H3,(H,16,18);1-2H;1-2H3;3*1H2/t;11-;;;9-;;;;;/m.1..1...../s1.
What are the key properties of bis(8-(3-acetamidoprop-1-en-2-yl)-N-methylquinoline-4-carboxamide);8-[(2S)-1-aminopropan-2-yl]-N-methylquinoline-4-carboxamide;tert-butyl N-[2-[4-(methylcarbamoyl)quinolin-8-yl]prop-2-enyl]carbamate;8-[(2S)-1-[(6-chloropyrimidin-4-yl)amino]propan-2-yl]-N-methylquinoline-4-carboxamide;4,6-dichloropyrimidine;ethane;sulfane?
bis(8-(3-acetamidoprop-1-en-2-yl)-N-methylquinoline-4-carboxamide);8-[(2S)-1-aminopropan-2-yl]-N-methylquinoline-4-carboxamide;tert-butyl N-[2-[4-(methylcarbamoyl)quinolin-8-yl]prop-2-enyl]carbamate;8-[(2S)-1-[(6-chloropyrimidin-4-yl)amino]propan-2-yl]-N-methylquinoline-4-carboxamide;4,6-dichloropyrimidine;ethane;sulfane has a molecular weight of 1788.51 g/mol, XLogP of 14.68, 20 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis(8-(3-acetamidoprop-1-en-2-yl)-N-methylquinoline-4-carboxamide);8-[(2S)-1-aminopropan-2-yl]-N-methylquinoline-4-carboxamide;tert-butyl N-[2-[4-(methylcarbamoyl)quinolin-8-yl]prop-2-enyl]carbamate;8-[(2S)-1-[(6-chloropyrimidin-4-yl)amino]propan-2-yl]-N-methylquinoline-4-carboxamide;4,6-dichloropyrimidine;ethane;sulfane is sourced from PubChem (CID 158777212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).