N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-[2-[4-[cyclopropyl-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-2-methoxyanilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;2-methoxy-4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-4-N-methylbenzene-1,4-diamine;sulfane

C60H77ClN12O10S — CID 158957341

IUPACN-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-[2-[4-[cyclopropyl-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-2-methoxyanilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;2-methoxy-4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-4-N-methylbenzene-1,4-diamine;sulfane
SMILESC=CC(=O)Nc1cccc(Oc2nc(Cl)ncc2OC)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N(C4CC4)[C@H]4CCN(CCOC)C4)cc3OC)ncc2OC)c1.COCCN1CC[C@H](N(C)c2ccc(N)c(OC)c2)C1.S
InChIInChI=1S/C31H38N6O5.C15H25N3O2.C14H12ClN3O3.H2S/c1-5-29(38)33-21-7-6-8-25(17-21)42-30-28(41-4)19-32-31(35-30)34-26-12-11-23(18-27(26)40-3)37(22-9-10-22)24-13-14-36(20-24)15-16-39-2;1-17(12-4-5-14(16)15(10-12)20-3)13-6-7-18(11-13)8-9-19-2;1-3-12(19)17-9-5-4-6-10(7-9)21-13-11(20-2)8-16-14(15)18-13;/h5-8,11-12,17-19,22,24H,1,9-10,13-16,20H2,2-4H3,(H,33,38)(H,32,34,35);4-5,10,13H,6-9,11,16H2,1-3H3;3-8H,1H2,2H3,(H,17,19);1H2/t24-;13-;;/m00../s1
InChIKeyJMEBQSXMYYMUOJ-YTWRVXLRSA-N
MW1193.87 g/mol
LogP9.45
Rot. Bonds25

About N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-[2-[4-[cyclopropyl-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-2-methoxyanilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;2-methoxy-4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-4-N-methylbenzene-1,4-diamine;sulfane

N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-[2-[4-[cyclopropyl-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-2-methoxyanilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;2-methoxy-4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-4-N-methylbenzene-1,4-diamine;sulfane (PubChem CID 158957341) has the molecular formula C60H77ClN12O10S and a molecular weight of 1193.87 g/mol. Its IUPAC name is N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-[2-[4-[cyclopropyl-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-2-methoxyanilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;2-methoxy-4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-4-N-methylbenzene-1,4-diamine;sulfane.

Molecular Properties

Compound NameN-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-[2-[4-[cyclopropyl-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-2-methoxyanilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;2-methoxy-4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-4-N-methylbenzene-1,4-diamine;sulfane
PubChem CID158957341
Molecular FormulaC60H77ClN12O10S
Molecular Weight1193.87 g/mol
Exact Mass1192.53
IUPAC NameN-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-[2-[4-[cyclopropyl-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-2-methoxyanilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;2-methoxy-4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-4-N-methylbenzene-1,4-diamine;sulfane
SMILESC=CC(=O)Nc1cccc(Oc2nc(Cl)ncc2OC)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N(C4CC4)[C@H]4CCN(CCOC)C4)cc3OC)ncc2OC)c1.COCCN1CC[C@H](N(C)c2ccc(N)c(OC)c2)C1.S
InChIInChI=1S/C31H38N6O5.C15H25N3O2.C14H12ClN3O3.H2S/c1-5-29(38)33-21-7-6-8-25(17-21)42-30-28(41-4)19-32-31(35-30)34-26-12-11-23(18-27(26)40-3)37(22-9-10-22)24-13-14-36(20-24)15-16-39-2;1-17(12-4-5-14(16)15(10-12)20-3)13-6-7-18(11-13)8-9-19-2;1-3-12(19)17-9-5-4-6-10(7-9)21-13-11(20-2)8-16-14(15)18-13;/h5-8,11-12,17-19,22,24H,1,9-10,13-16,20H2,2-4H3,(H,33,38)(H,32,34,35);4-5,10,13H,6-9,11,16H2,1-3H3;3-8H,1H2,2H3,(H,17,19);1H2/t24-;13-;;/m00../s1
InChIKeyJMEBQSXMYYMUOJ-YTWRVXLRSA-N
XLogP9.45
TPSA234.61 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds25
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001193.87
LogP ≤ 59.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-[2-[4-[cyclopropyl-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-2-methoxyanilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;2-methoxy-4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-4-N-methylbenzene-1,4-diamine;sulfane with MolForge

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Related Compounds

WZ-4002
CID 44607530
N-[3-[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 49820427
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
N-[2-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 145965923
(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
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
CID 90331115

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-[2-[4-[cyclopropyl-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-2-methoxyanilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;2-methoxy-4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-4-N-methylbenzene-1,4-diamine;sulfane?
The IUPAC name of N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-[2-[4-[cyclopropyl-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-2-methoxyanilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;2-methoxy-4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-4-N-methylbenzene-1,4-diamine;sulfane (CID 158957341) is N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-[2-[4-[cyclopropyl-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-2-methoxyanilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;2-methoxy-4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-4-N-methylbenzene-1,4-diamine;sulfane.
What is the SMILES notation for N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-[2-[4-[cyclopropyl-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-2-methoxyanilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;2-methoxy-4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-4-N-methylbenzene-1,4-diamine;sulfane?
The canonical SMILES for N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-[2-[4-[cyclopropyl-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-2-methoxyanilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;2-methoxy-4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-4-N-methylbenzene-1,4-diamine;sulfane is C=CC(=O)Nc1cccc(Oc2nc(Cl)ncc2OC)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N(C4CC4)[C@H]4CCN(CCOC)C4)cc3OC)ncc2OC)c1.COCCN1CC[C@H](N(C)c2ccc(N)c(OC)c2)C1.S.
What is the InChIKey of N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-[2-[4-[cyclopropyl-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-2-methoxyanilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;2-methoxy-4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-4-N-methylbenzene-1,4-diamine;sulfane?
The InChIKey is JMEBQSXMYYMUOJ-YTWRVXLRSA-N. The full InChI is InChI=1S/C31H38N6O5.C15H25N3O2.C14H12ClN3O3.H2S/c1-5-29(38)33-21-7-6-8-25(17-21)42-30-28(41-4)19-32-31(35-30)34-26-12-11-23(18-27(26)40-3)37(22-9-10-22)24-13-14-36(20-24)15-16-39-2;1-17(12-4-5-14(16)15(10-12)20-3)13-6-7-18(11-13)8-9-19-2;1-3-12(19)17-9-5-4-6-10(7-9)21-13-11(20-2)8-16-14(15)18-13;/h5-8,11-12,17-19,22,24H,1,9-10,13-16,20H2,2-4H3,(H,33,38)(H,32,34,35);4-5,10,13H,6-9,11,16H2,1-3H3;3-8H,1H2,2H3,(H,17,19);1H2/t24-;13-;;/m00../s1.
What are the key properties of N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-[2-[4-[cyclopropyl-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-2-methoxyanilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;2-methoxy-4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-4-N-methylbenzene-1,4-diamine;sulfane?
N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-[2-[4-[cyclopropyl-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-2-methoxyanilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;2-methoxy-4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-4-N-methylbenzene-1,4-diamine;sulfane has a molecular weight of 1193.87 g/mol, XLogP of 9.45, 25 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-[2-[4-[cyclopropyl-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]-2-methoxyanilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;2-methoxy-4-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-4-N-methylbenzene-1,4-diamine;sulfane is sourced from PubChem (CID 158957341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).