acetyl chloride;[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;N-[3-[[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;bis(1-[(3S)-3-(4-aminoanilino)pyrrolidin-1-yl]ethanone);[2-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;methane;1-[(3S)-3-(4-nitroanilino)pyrrolidin-1-yl]ethanone;(3S)-N-(4-nitrophenyl)pyrrolidin-3-amine;oxolane;sulfane

C138H184Cl2N28O21S6 — CID 158432409

About acetyl chloride;[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;N-[3-[[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;bis(1-[(3S)-3-(4-aminoanilino)pyrrolidin-1-yl]ethanone);[2-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;methane;1-[(3S)-3-(4-nitroanilino)pyrrolidin-1-yl]ethanone;(3S)-N-(4-nitrophenyl)pyrrolidin-3-amine;oxolane;sulfane

acetyl chloride;[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;N-[3-[[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;bis(1-[(3S)-3-(4-aminoanilino)pyrrolidin-1-yl]ethanone);[2-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;methane;1-[(3S)-3-(4-nitroanilino)pyrrolidin-1-yl]ethanone;(3S)-N-(4-nitrophenyl)pyrrolidin-3-amine;oxolane;sulfane (PubChem CID 158432409) has the molecular formula C138H184Cl2N28O21S6 and a molecular weight of 2834.47 g/mol. Its IUPAC name is acetyl chloride;[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;N-[3-[[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;bis(1-[(3S)-3-(4-aminoanilino)pyrrolidin-1-yl]ethanone);[2-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;methane;1-[(3S)-3-(4-nitroanilino)pyrrolidin-1-yl]ethanone;(3S)-N-(4-nitrophenyl)pyrrolidin-3-amine;oxolane;sulfane.

Molecular Properties

• Compound Name: acetyl chloride;[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;N-[3-[[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;bis(1-[(3S)-3-(4-aminoanilino)pyrrolidin-1-yl]ethanone);[2-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;methane;1-[(3S)-3-(4-nitroanilino)pyrrolidin-1-yl]ethanone;(3S)-N-(4-nitrophenyl)pyrrolidin-3-amine;oxolane;sulfane
• PubChem CID: 158432409
• Molecular Formula: C138H184Cl2N28O21S6
• Molecular Weight: 2834.47 g/mol
• Exact Mass: 2831.19
• IUPAC Name: acetyl chloride;[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;N-[3-[[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;bis(1-[(3S)-3-(4-aminoanilino)pyrrolidin-1-yl]ethanone);[2-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;methane;1-[(3S)-3-(4-nitroanilino)pyrrolidin-1-yl]ethanone;(3S)-N-(4-nitrophenyl)pyrrolidin-3-amine;oxolane;sulfane
• SMILES: C.C.C.C1CCOC1.C=CC(=O)Nc1cccc(Oc2nc(Cl)nc3c2ccn3COC(=O)C(C)(C)C)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(C[C@H]4CCN(C(C)=O)C4)cc3)nc3[nH]ccc23)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(C[C@H]4CCN(C(C)=O)C4)cc3)nc3c2ccn3COC(=O)C(C)(C)C)c1.CC(=O)Cl.CC(=O)N1CC[C@H](Nc2ccc(N)cc2)C1.CC(=O)N1CC[C@H](Nc2ccc(N)cc2)C1.CC(=O)N1CC[C@H](Nc2ccc([N+](=O)[O-])cc2)C1.O=[N+]([O-])c1ccc(N[C@H]2CCNC2)cc1.S.S.S.S.S.S
• InChI: InChI=1S/C34H38N6O5.C28H28N6O3.C21H21ClN4O4.C12H15N3O3.2C12H17N3O.C10H13N3O2.C4H8O.C2H3ClO.3CH4.6H2S/c1-6-29(42)35-26-8-7-9-27(19-26)45-31-28-15-17-40(21-44-32(43)34(3,4)5)30(28)37-33(38-31)36-25-12-10-23(11-13-25)18-24-14-16-39(20-24)22(2)41;1-3-25(36)30-22-5-4-6-23(16-22)37-27-24-11-13-29-26(24)32-28(33-27)31-21-9-7-19(8-10-21)15-20-12-14-34(17-20)18(2)35;1-5-16(27)23-13-7-6-8-14(11-13)30-18-15-9-10-26(17(15)24-20(22)25-18)12-29-19(28)21(2,3)4;1-9(16)14-7-6-11(8-14)13-10-2-4-12(5-3-10)15(17)18;2*1-9(16)15-7-6-12(8-15)14-11-4-2-10(13)3-5-11;14-13(15)10-3-1-8(2-4-10)12-9-5-6-11-7-9;1-2-4-5-3-1;1-2(3)4;;;;;;;;;/h6-13,15,17,19,24H,1,14,16,18,20-21H2,2-5H3,(H,35,42)(H,36,37,38);3-11,13,16,20H,1,12,14-15,17H2,2H3,(H,30,36)(H2,29,31,32,33);5-11H,1,12H2,2-4H3,(H,23,27);2-5,11,13H,6-8H2,1H3;2*2-5,12,14H,6-8,13H2,1H3;1-4,9,11-12H,5-7H2;1-4H2;1H3;3*1H4;6*1H2/t24-;20-;;11-;2*12-;9-;;;;;;;;;;;/m11.0000.........../s1
• InChIKey: HBUWMLAKHRCRLX-UKRGEDOLSA-N
• XLogP: 25.38
• TPSA: 620.96 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 38
• Rotatable Bonds: 34
• Heavy Atoms: 195
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2834.47
LogP ≤ 5	25.38
H-Bond Donors ≤ 5	13
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': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetyl chloride;[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;N-[3-[[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;bis(1-[(3S)-3-(4-aminoanilino)pyrrolidin-1-yl]ethanone);[2-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;methane;1-[(3S)-3-(4-nitroanilino)pyrrolidin-1-yl]ethanone;(3S)-N-(4-nitrophenyl)pyrrolidin-3-amine;oxolane;sulfane?

The IUPAC name of acetyl chloride;[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;N-[3-[[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;bis(1-[(3S)-3-(4-aminoanilino)pyrrolidin-1-yl]ethanone);[2-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;methane;1-[(3S)-3-(4-nitroanilino)pyrrolidin-1-yl]ethanone;(3S)-N-(4-nitrophenyl)pyrrolidin-3-amine;oxolane;sulfane (CID 158432409) is acetyl chloride;[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;N-[3-[[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;bis(1-[(3S)-3-(4-aminoanilino)pyrrolidin-1-yl]ethanone);[2-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;methane;1-[(3S)-3-(4-nitroanilino)pyrrolidin-1-yl]ethanone;(3S)-N-(4-nitrophenyl)pyrrolidin-3-amine;oxolane;sulfane.

What is the SMILES notation for acetyl chloride;[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;N-[3-[[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;bis(1-[(3S)-3-(4-aminoanilino)pyrrolidin-1-yl]ethanone);[2-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;methane;1-[(3S)-3-(4-nitroanilino)pyrrolidin-1-yl]ethanone;(3S)-N-(4-nitrophenyl)pyrrolidin-3-amine;oxolane;sulfane?

The canonical SMILES for acetyl chloride;[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;N-[3-[[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;bis(1-[(3S)-3-(4-aminoanilino)pyrrolidin-1-yl]ethanone);[2-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;methane;1-[(3S)-3-(4-nitroanilino)pyrrolidin-1-yl]ethanone;(3S)-N-(4-nitrophenyl)pyrrolidin-3-amine;oxolane;sulfane is C.C.C.C1CCOC1.C=CC(=O)Nc1cccc(Oc2nc(Cl)nc3c2ccn3COC(=O)C(C)(C)C)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(C[C@H]4CCN(C(C)=O)C4)cc3)nc3[nH]ccc23)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(C[C@H]4CCN(C(C)=O)C4)cc3)nc3c2ccn3COC(=O)C(C)(C)C)c1.CC(=O)Cl.CC(=O)N1CC[C@H](Nc2ccc(N)cc2)C1.CC(=O)N1CC[C@H](Nc2ccc(N)cc2)C1.CC(=O)N1CC[C@H](Nc2ccc([N+](=O)[O-])cc2)C1.O=[N+]([O-])c1ccc(N[C@H]2CCNC2)cc1.S.S.S.S.S.S.

What is the InChIKey of acetyl chloride;[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;N-[3-[[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;bis(1-[(3S)-3-(4-aminoanilino)pyrrolidin-1-yl]ethanone);[2-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;methane;1-[(3S)-3-(4-nitroanilino)pyrrolidin-1-yl]ethanone;(3S)-N-(4-nitrophenyl)pyrrolidin-3-amine;oxolane;sulfane?

The InChIKey is HBUWMLAKHRCRLX-UKRGEDOLSA-N. The full InChI is InChI=1S/C34H38N6O5.C28H28N6O3.C21H21ClN4O4.C12H15N3O3.2C12H17N3O.C10H13N3O2.C4H8O.C2H3ClO.3CH4.6H2S/c1-6-29(42)35-26-8-7-9-27(19-26)45-31-28-15-17-40(21-44-32(43)34(3,4)5)30(28)37-33(38-31)36-25-12-10-23(11-13-25)18-24-14-16-39(20-24)22(2)41;1-3-25(36)30-22-5-4-6-23(16-22)37-27-24-11-13-29-26(24)32-28(33-27)31-21-9-7-19(8-10-21)15-20-12-14-34(17-20)18(2)35;1-5-16(27)23-13-7-6-8-14(11-13)30-18-15-9-10-26(17(15)24-20(22)25-18)12-29-19(28)21(2,3)4;1-9(16)14-7-6-11(8-14)13-10-2-4-12(5-3-10)15(17)18;2*1-9(16)15-7-6-12(8-15)14-11-4-2-10(13)3-5-11;14-13(15)10-3-1-8(2-4-10)12-9-5-6-11-7-9;1-2-4-5-3-1;1-2(3)4;;;;;;;;;/h6-13,15,17,19,24H,1,14,16,18,20-21H2,2-5H3,(H,35,42)(H,36,37,38);3-11,13,16,20H,1,12,14-15,17H2,2H3,(H,30,36)(H2,29,31,32,33);5-11H,1,12H2,2-4H3,(H,23,27);2-5,11,13H,6-8H2,1H3;2*2-5,12,14H,6-8,13H2,1H3;1-4,9,11-12H,5-7H2;1-4H2;1H3;3*1H4;6*1H2/t24-;20-;;11-;2*12-;9-;;;;;;;;;;;/m11.0000.........../s1.

What are the key properties of acetyl chloride;[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;N-[3-[[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;bis(1-[(3S)-3-(4-aminoanilino)pyrrolidin-1-yl]ethanone);[2-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;methane;1-[(3S)-3-(4-nitroanilino)pyrrolidin-1-yl]ethanone;(3S)-N-(4-nitrophenyl)pyrrolidin-3-amine;oxolane;sulfane?

acetyl chloride;[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;N-[3-[[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;bis(1-[(3S)-3-(4-aminoanilino)pyrrolidin-1-yl]ethanone);[2-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;methane;1-[(3S)-3-(4-nitroanilino)pyrrolidin-1-yl]ethanone;(3S)-N-(4-nitrophenyl)pyrrolidin-3-amine;oxolane;sulfane has a molecular weight of 2834.47 g/mol, XLogP of 25.38, 34 rotatable bonds, 13 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for acetyl chloride;[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;N-[3-[[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;bis(1-[(3S)-3-(4-aminoanilino)pyrrolidin-1-yl]ethanone);[2-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;methane;1-[(3S)-3-(4-nitroanilino)pyrrolidin-1-yl]ethanone;(3S)-N-(4-nitrophenyl)pyrrolidin-3-amine;oxolane;sulfane is sourced from PubChem (CID 158432409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).