acetyl chloride;N-[3-[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]-methylamino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;bis(1-[(3S)-3-(4-amino-N-methylanilino)pyrrolidin-1-yl]ethanone);tert-butyl (3S)-3-(N-methyl-4-nitroanilino)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;iodomethane;1-[(3S)-3-(N-methyl-4-nitroanilino)pyrrolidin-1-yl]ethanone;(3S)-N-methyl-N-(4-nitrophenyl)pyrrolidin-3-amine;sulfane

C125H174Cl2IN27O23S6 — CID 157431826

About acetyl chloride;N-[3-[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]-methylamino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;bis(1-[(3S)-3-(4-amino-N-methylanilino)pyrrolidin-1-yl]ethanone);tert-butyl (3S)-3-(N-methyl-4-nitroanilino)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;iodomethane;1-[(3S)-3-(N-methyl-4-nitroanilino)pyrrolidin-1-yl]ethanone;(3S)-N-methyl-N-(4-nitrophenyl)pyrrolidin-3-amine;sulfane

acetyl chloride;N-[3-[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]-methylamino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;bis(1-[(3S)-3-(4-amino-N-methylanilino)pyrrolidin-1-yl]ethanone);tert-butyl (3S)-3-(N-methyl-4-nitroanilino)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;iodomethane;1-[(3S)-3-(N-methyl-4-nitroanilino)pyrrolidin-1-yl]ethanone;(3S)-N-methyl-N-(4-nitrophenyl)pyrrolidin-3-amine;sulfane (PubChem CID 157431826) has the molecular formula C125H174Cl2IN27O23S6 and a molecular weight of 2813.14 g/mol. Its IUPAC name is acetyl chloride;N-[3-[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]-methylamino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;bis(1-[(3S)-3-(4-amino-N-methylanilino)pyrrolidin-1-yl]ethanone);tert-butyl (3S)-3-(N-methyl-4-nitroanilino)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;iodomethane;1-[(3S)-3-(N-methyl-4-nitroanilino)pyrrolidin-1-yl]ethanone;(3S)-N-methyl-N-(4-nitrophenyl)pyrrolidin-3-amine;sulfane.

Molecular Properties

• Compound Name: acetyl chloride;N-[3-[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]-methylamino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;bis(1-[(3S)-3-(4-amino-N-methylanilino)pyrrolidin-1-yl]ethanone);tert-butyl (3S)-3-(N-methyl-4-nitroanilino)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;iodomethane;1-[(3S)-3-(N-methyl-4-nitroanilino)pyrrolidin-1-yl]ethanone;(3S)-N-methyl-N-(4-nitrophenyl)pyrrolidin-3-amine;sulfane
• PubChem CID: 157431826
• Molecular Formula: C125H174Cl2IN27O23S6
• Molecular Weight: 2813.14 g/mol
• Exact Mass: 2810.00
• IUPAC Name: acetyl chloride;N-[3-[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]-methylamino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;bis(1-[(3S)-3-(4-amino-N-methylanilino)pyrrolidin-1-yl]ethanone);tert-butyl (3S)-3-(N-methyl-4-nitroanilino)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;iodomethane;1-[(3S)-3-(N-methyl-4-nitroanilino)pyrrolidin-1-yl]ethanone;(3S)-N-methyl-N-(4-nitrophenyl)pyrrolidin-3-amine;sulfane
• SMILES: 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)Cl.CC(=O)N1CC[C@H](N(C)c2ccc(N)cc2)C1.CC(=O)N1CC[C@H](N(C)c2ccc(N)cc2)C1.CC(=O)N1CC[C@H](N(C)c2ccc([N+](=O)[O-])cc2)C1.CC(C)(C)OC(=O)N1CC[C@H](Nc2ccc([N+](=O)[O-])cc2)C1.CI.CN(c1ccc([N+](=O)[O-])cc1)[C@H]1CCN(C(=O)OC(C)(C)C)C1.CN(c1ccc([N+](=O)[O-])cc1)[C@H]1CCNC1.S.S.S.S.S.S
• InChI: InChI=1S/C27H30N6O4.C16H23N3O4.C15H21N3O4.C14H12ClN3O3.C13H17N3O3.2C13H19N3O.C11H15N3O2.C2H3ClO.CH3I.6H2S/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;1-16(2,3)23-15(20)18-10-9-14(11-18)17(4)12-5-7-13(8-6-12)19(21)22;1-15(2,3)22-14(19)17-9-8-12(10-17)16-11-4-6-13(7-5-11)18(20)21;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)15-8-7-13(9-15)14(2)11-3-5-12(6-4-11)16(18)19;2*1-10(17)16-8-7-13(9-16)15(2)12-5-3-11(14)4-6-12;1-13(11-6-7-12-8-11)9-2-4-10(5-3-9)14(15)16;1-2(3)4;1-2;;;;;;/h5-12,15-16,22H,1,13-14,17H2,2-4H3,(H,29,35)(H,28,30,31);5-8,14H,9-11H2,1-4H3;4-7,12,16H,8-10H2,1-3H3;3-8H,1H2,2H3,(H,17,19);3-6,13H,7-9H2,1-2H3;2*3-6,13H,7-9,14H2,1-2H3;2-5,11-12H,6-8H2,1H3;1H3;1H3;6*1H2/t22-;14-;12-;;3*13-;11-;;;;;;;;/m000.0000......../s1
• InChIKey: BQPZMDIOTWTPOE-IRZVSTHWSA-N
• XLogP: 21.51
• TPSA: 584.20 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 38
• Rotatable Bonds: 30
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2813.14
LogP ≤ 5	21.51
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetyl chloride;N-[3-[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]-methylamino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;bis(1-[(3S)-3-(4-amino-N-methylanilino)pyrrolidin-1-yl]ethanone);tert-butyl (3S)-3-(N-methyl-4-nitroanilino)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;iodomethane;1-[(3S)-3-(N-methyl-4-nitroanilino)pyrrolidin-1-yl]ethanone;(3S)-N-methyl-N-(4-nitrophenyl)pyrrolidin-3-amine;sulfane?

The IUPAC name of acetyl chloride;N-[3-[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]-methylamino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;bis(1-[(3S)-3-(4-amino-N-methylanilino)pyrrolidin-1-yl]ethanone);tert-butyl (3S)-3-(N-methyl-4-nitroanilino)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;iodomethane;1-[(3S)-3-(N-methyl-4-nitroanilino)pyrrolidin-1-yl]ethanone;(3S)-N-methyl-N-(4-nitrophenyl)pyrrolidin-3-amine;sulfane (CID 157431826) is acetyl chloride;N-[3-[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]-methylamino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;bis(1-[(3S)-3-(4-amino-N-methylanilino)pyrrolidin-1-yl]ethanone);tert-butyl (3S)-3-(N-methyl-4-nitroanilino)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;iodomethane;1-[(3S)-3-(N-methyl-4-nitroanilino)pyrrolidin-1-yl]ethanone;(3S)-N-methyl-N-(4-nitrophenyl)pyrrolidin-3-amine;sulfane.

What is the SMILES notation for acetyl chloride;N-[3-[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]-methylamino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;bis(1-[(3S)-3-(4-amino-N-methylanilino)pyrrolidin-1-yl]ethanone);tert-butyl (3S)-3-(N-methyl-4-nitroanilino)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;iodomethane;1-[(3S)-3-(N-methyl-4-nitroanilino)pyrrolidin-1-yl]ethanone;(3S)-N-methyl-N-(4-nitrophenyl)pyrrolidin-3-amine;sulfane?

The canonical SMILES for acetyl chloride;N-[3-[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]-methylamino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;bis(1-[(3S)-3-(4-amino-N-methylanilino)pyrrolidin-1-yl]ethanone);tert-butyl (3S)-3-(N-methyl-4-nitroanilino)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;iodomethane;1-[(3S)-3-(N-methyl-4-nitroanilino)pyrrolidin-1-yl]ethanone;(3S)-N-methyl-N-(4-nitrophenyl)pyrrolidin-3-amine;sulfane is 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)Cl.CC(=O)N1CC[C@H](N(C)c2ccc(N)cc2)C1.CC(=O)N1CC[C@H](N(C)c2ccc(N)cc2)C1.CC(=O)N1CC[C@H](N(C)c2ccc([N+](=O)[O-])cc2)C1.CC(C)(C)OC(=O)N1CC[C@H](Nc2ccc([N+](=O)[O-])cc2)C1.CI.CN(c1ccc([N+](=O)[O-])cc1)[C@H]1CCN(C(=O)OC(C)(C)C)C1.CN(c1ccc([N+](=O)[O-])cc1)[C@H]1CCNC1.S.S.S.S.S.S.

What is the InChIKey of acetyl chloride;N-[3-[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]-methylamino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;bis(1-[(3S)-3-(4-amino-N-methylanilino)pyrrolidin-1-yl]ethanone);tert-butyl (3S)-3-(N-methyl-4-nitroanilino)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;iodomethane;1-[(3S)-3-(N-methyl-4-nitroanilino)pyrrolidin-1-yl]ethanone;(3S)-N-methyl-N-(4-nitrophenyl)pyrrolidin-3-amine;sulfane?

The InChIKey is BQPZMDIOTWTPOE-IRZVSTHWSA-N. The full InChI is InChI=1S/C27H30N6O4.C16H23N3O4.C15H21N3O4.C14H12ClN3O3.C13H17N3O3.2C13H19N3O.C11H15N3O2.C2H3ClO.CH3I.6H2S/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;1-16(2,3)23-15(20)18-10-9-14(11-18)17(4)12-5-7-13(8-6-12)19(21)22;1-15(2,3)22-14(19)17-9-8-12(10-17)16-11-4-6-13(7-5-11)18(20)21;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)15-8-7-13(9-15)14(2)11-3-5-12(6-4-11)16(18)19;2*1-10(17)16-8-7-13(9-16)15(2)12-5-3-11(14)4-6-12;1-13(11-6-7-12-8-11)9-2-4-10(5-3-9)14(15)16;1-2(3)4;1-2;;;;;;/h5-12,15-16,22H,1,13-14,17H2,2-4H3,(H,29,35)(H,28,30,31);5-8,14H,9-11H2,1-4H3;4-7,12,16H,8-10H2,1-3H3;3-8H,1H2,2H3,(H,17,19);3-6,13H,7-9H2,1-2H3;2*3-6,13H,7-9,14H2,1-2H3;2-5,11-12H,6-8H2,1H3;1H3;1H3;6*1H2/t22-;14-;12-;;3*13-;11-;;;;;;;;/m000.0000......../s1.

What are the key properties of acetyl chloride;N-[3-[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]-methylamino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;bis(1-[(3S)-3-(4-amino-N-methylanilino)pyrrolidin-1-yl]ethanone);tert-butyl (3S)-3-(N-methyl-4-nitroanilino)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;iodomethane;1-[(3S)-3-(N-methyl-4-nitroanilino)pyrrolidin-1-yl]ethanone;(3S)-N-methyl-N-(4-nitrophenyl)pyrrolidin-3-amine;sulfane?

acetyl chloride;N-[3-[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]-methylamino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;bis(1-[(3S)-3-(4-amino-N-methylanilino)pyrrolidin-1-yl]ethanone);tert-butyl (3S)-3-(N-methyl-4-nitroanilino)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;iodomethane;1-[(3S)-3-(N-methyl-4-nitroanilino)pyrrolidin-1-yl]ethanone;(3S)-N-methyl-N-(4-nitrophenyl)pyrrolidin-3-amine;sulfane has a molecular weight of 2813.14 g/mol, XLogP of 21.51, 30 rotatable bonds, 7 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for acetyl chloride;N-[3-[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]-methylamino]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;bis(1-[(3S)-3-(4-amino-N-methylanilino)pyrrolidin-1-yl]ethanone);tert-butyl (3S)-3-(N-methyl-4-nitroanilino)pyrrolidine-1-carboxylate;tert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;iodomethane;1-[(3S)-3-(N-methyl-4-nitroanilino)pyrrolidin-1-yl]ethanone;(3S)-N-methyl-N-(4-nitrophenyl)pyrrolidin-3-amine;sulfane is sourced from PubChem (CID 157431826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).