N-[3-[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]-methylamino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-[(3S)-3-(4-amino-N-methylanilino)pyrrolidin-1-yl]ethanone;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;methane;sulfane

C55H67ClN12O8S — CID 158309604

IUPACN-[3-[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]-methylamino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-[(3S)-3-(4-amino-N-methylanilino)pyrrolidin-1-yl]ethanone;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;methane;sulfane
SMILESC.C=CC(=O)Nc1cccc(Oc2nc(Cl)ncc2OC)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N(C)[C@H]4CCN(C(C)=O)C4)cc3)ncc2OC)c1.CC(=O)N1CC[C@H](N(C)c2ccc(N)cc2)C1.S
InChIInChI=1S/C27H30N6O4.C14H12ClN3O3.C13H19N3O.CH4.H2S/c1-5-25(35)29-20-7-6-8-23(15-20)37-26-24(36-4)16-28-27(31-26)30-19-9-11-21(12-10-19)32(3)22-13-14-33(17-22)18(2)34;1-3-12(19)17-9-5-4-6-10(7-9)21-13-11(20-2)8-16-14(15)18-13;1-10(17)16-8-7-13(9-16)15(2)12-5-3-11(14)4-6-12;;/h5-12,15-16,22H,1,13-14,17H2,2-4H3,(H,29,35)(H,28,30,31);3-8H,1H2,2H3,(H,17,19);3-6,13H,7-9,14H2,1-2H3;1H4;1H2/t22-;;13-;;/m0.0../s1
InChIKeyGNNCAUBYGMSKGJ-PMYYTFQZSA-N
MW1091.74 g/mol
LogP9.33
Rot. Bonds16

About N-[3-[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]-methylamino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-[(3S)-3-(4-amino-N-methylanilino)pyrrolidin-1-yl]ethanone;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;methane;sulfane

N-[3-[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]-methylamino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-[(3S)-3-(4-amino-N-methylanilino)pyrrolidin-1-yl]ethanone;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;methane;sulfane (PubChem CID 158309604) has the molecular formula C55H67ClN12O8S and a molecular weight of 1091.74 g/mol. Its IUPAC name is N-[3-[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]-methylamino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-[(3S)-3-(4-amino-N-methylanilino)pyrrolidin-1-yl]ethanone;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;methane;sulfane.

Molecular Properties

Compound NameN-[3-[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]-methylamino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-[(3S)-3-(4-amino-N-methylanilino)pyrrolidin-1-yl]ethanone;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;methane;sulfane
PubChem CID158309604
Molecular FormulaC55H67ClN12O8S
Molecular Weight1091.74 g/mol
Exact Mass1090.46
IUPAC NameN-[3-[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]-methylamino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-[(3S)-3-(4-amino-N-methylanilino)pyrrolidin-1-yl]ethanone;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;methane;sulfane
SMILESC.C=CC(=O)Nc1cccc(Oc2nc(Cl)ncc2OC)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N(C)[C@H]4CCN(C(C)=O)C4)cc3)ncc2OC)c1.CC(=O)N1CC[C@H](N(C)c2ccc(N)cc2)C1.S
InChIInChI=1S/C27H30N6O4.C14H12ClN3O3.C13H19N3O.CH4.H2S/c1-5-25(35)29-20-7-6-8-23(15-20)37-26-24(36-4)16-28-27(31-26)30-19-9-11-21(12-10-19)32(3)22-13-14-33(17-22)18(2)34;1-3-12(19)17-9-5-4-6-10(7-9)21-13-11(20-2)8-16-14(15)18-13;1-10(17)16-8-7-13(9-16)15(2)12-5-3-11(14)4-6-12;;/h5-12,15-16,22H,1,13-14,17H2,2-4H3,(H,29,35)(H,28,30,31);3-8H,1H2,2H3,(H,17,19);3-6,13H,7-9,14H2,1-2H3;1H4;1H2/t22-;;13-;;/m0.0../s1
InChIKeyGNNCAUBYGMSKGJ-PMYYTFQZSA-N
XLogP9.33
TPSA231.83 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001091.74
LogP ≤ 59.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[3-[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]-methylamino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-[(3S)-3-(4-amino-N-methylanilino)pyrrolidin-1-yl]ethanone;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;methane;sulfane with MolForge

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Related Compounds

N-[3-[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 53319304
N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 57335535
N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-pyrrolidin-1-ylpropanamide
CID 90655430
N-[2-[5-methoxy-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 134130361
1-[4-[4-[[2-[4-(4-Acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-3-propoxyphenyl]piperazin-1-yl]ethanone
CID 72546717
(E)-N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-4-(dimethylamino)but-2-enamide
CID 145977261
(E)-N-[2-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-4-(dimethylamino)but-2-enamide
CID 145978442
N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]oxyphenyl]-2-fluoroprop-2-enamide
CID 162656842
N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]oxyphenyl]-2-chloroprop-2-enamide
CID 162662899
1-[4-[4-[[2-[4-(4-Acetylpiperazin-1-yl)-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-3-phenoxyphenyl]piperazin-1-yl]ethanone
CID 72546961
N-[2-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]oxyphenyl]prop-2-enamide
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N-(2-(2-(4-(4-acetylpiperazin-1-yl)-2-methoxyphenylamino)-5-chloropyrimidin-4-yloxy)phenyl) acrylamide
CID 86729636

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]-methylamino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-[(3S)-3-(4-amino-N-methylanilino)pyrrolidin-1-yl]ethanone;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;methane;sulfane?
The IUPAC name of N-[3-[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]-methylamino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-[(3S)-3-(4-amino-N-methylanilino)pyrrolidin-1-yl]ethanone;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;methane;sulfane (CID 158309604) is N-[3-[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]-methylamino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-[(3S)-3-(4-amino-N-methylanilino)pyrrolidin-1-yl]ethanone;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;methane;sulfane.
What is the SMILES notation for N-[3-[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]-methylamino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-[(3S)-3-(4-amino-N-methylanilino)pyrrolidin-1-yl]ethanone;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;methane;sulfane?
The canonical SMILES for N-[3-[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]-methylamino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-[(3S)-3-(4-amino-N-methylanilino)pyrrolidin-1-yl]ethanone;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;methane;sulfane is C.C=CC(=O)Nc1cccc(Oc2nc(Cl)ncc2OC)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N(C)[C@H]4CCN(C(C)=O)C4)cc3)ncc2OC)c1.CC(=O)N1CC[C@H](N(C)c2ccc(N)cc2)C1.S.
What is the InChIKey of N-[3-[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]-methylamino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-[(3S)-3-(4-amino-N-methylanilino)pyrrolidin-1-yl]ethanone;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;methane;sulfane?
The InChIKey is GNNCAUBYGMSKGJ-PMYYTFQZSA-N. The full InChI is InChI=1S/C27H30N6O4.C14H12ClN3O3.C13H19N3O.CH4.H2S/c1-5-25(35)29-20-7-6-8-23(15-20)37-26-24(36-4)16-28-27(31-26)30-19-9-11-21(12-10-19)32(3)22-13-14-33(17-22)18(2)34;1-3-12(19)17-9-5-4-6-10(7-9)21-13-11(20-2)8-16-14(15)18-13;1-10(17)16-8-7-13(9-16)15(2)12-5-3-11(14)4-6-12;;/h5-12,15-16,22H,1,13-14,17H2,2-4H3,(H,29,35)(H,28,30,31);3-8H,1H2,2H3,(H,17,19);3-6,13H,7-9,14H2,1-2H3;1H4;1H2/t22-;;13-;;/m0.0../s1.
What are the key properties of N-[3-[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]-methylamino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-[(3S)-3-(4-amino-N-methylanilino)pyrrolidin-1-yl]ethanone;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;methane;sulfane?
N-[3-[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]-methylamino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-[(3S)-3-(4-amino-N-methylanilino)pyrrolidin-1-yl]ethanone;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;methane;sulfane has a molecular weight of 1091.74 g/mol, XLogP of 9.33, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]-methylamino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-[(3S)-3-(4-amino-N-methylanilino)pyrrolidin-1-yl]ethanone;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;methane;sulfane is sourced from PubChem (CID 158309604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).