[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]-methylamino]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]-methylamino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;1-[(3S)-3-(4-amino-N-methylanilino)pyrrolidin-1-yl]ethanone;[2-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;sulfane

C96H112ClN21O13S2 — CID 157084297

About [2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]-methylamino]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]-methylamino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;1-[(3S)-3-(4-amino-N-methylanilino)pyrrolidin-1-yl]ethanone;[2-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;sulfane

[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]-methylamino]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]-methylamino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;1-[(3S)-3-(4-amino-N-methylanilino)pyrrolidin-1-yl]ethanone;[2-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;sulfane (PubChem CID 157084297) has the molecular formula C96H112ClN21O13S2 and a molecular weight of 1867.67 g/mol. Its IUPAC name is [2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]-methylamino]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]-methylamino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;1-[(3S)-3-(4-amino-N-methylanilino)pyrrolidin-1-yl]ethanone;[2-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;sulfane.

Molecular Properties

• Compound Name: [2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]-methylamino]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]-methylamino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;1-[(3S)-3-(4-amino-N-methylanilino)pyrrolidin-1-yl]ethanone;[2-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;sulfane
• PubChem CID: 157084297
• Molecular Formula: C96H112ClN21O13S2
• Molecular Weight: 1867.67 g/mol
• Exact Mass: 1865.79
• IUPAC Name: [2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]-methylamino]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]-methylamino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;1-[(3S)-3-(4-amino-N-methylanilino)pyrrolidin-1-yl]ethanone;[2-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;sulfane
• SMILES: C=CC(=O)Nc1cccc(Oc2nc(Cl)nc3c2ccn3COC(=O)C(C)(C)C)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N(C)[C@H]4CCN(C(C)=O)C4)cc3)nc3[nH]ccc23)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N(C)[C@H]4CCN(C(C)=O)C4)cc3)nc3c2ccn3COC(=O)C(C)(C)C)c1.CC(=O)N1CC[C@H](N(C)c2ccc(N)cc2)C1.S.S
• InChI: InChI=1S/C34H39N7O5.C28H29N7O3.C21H21ClN4O4.C13H19N3O.2H2S/c1-7-29(43)35-24-9-8-10-27(19-24)46-31-28-16-18-41(21-45-32(44)34(3,4)5)30(28)37-33(38-31)36-23-11-13-25(14-12-23)39(6)26-15-17-40(20-26)22(2)42;1-4-25(37)30-20-6-5-7-23(16-20)38-27-24-12-14-29-26(24)32-28(33-27)31-19-8-10-21(11-9-19)34(3)22-13-15-35(17-22)18(2)36;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;1-10(17)16-8-7-13(9-16)15(2)12-5-3-11(14)4-6-12;;/h7-14,16,18-19,26H,1,15,17,20-21H2,2-6H3,(H,35,43)(H,36,37,38);4-12,14,16,22H,1,13,15,17H2,2-3H3,(H,30,37)(H2,29,31,32,33);5-11H,1,12H2,2-4H3,(H,23,27);3-6,13H,7-9,14H2,1-2H3;2*1H2/t26-;22-;;13-;;/m00.0../s1
• InChIKey: ADXJWGPBJYIEMF-QNDUASMKSA-N
• XLogP: 16.47
• TPSA: 391.31 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 26
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1867.67
LogP ≤ 5	16.47
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	27

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'}

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]-methylamino]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]-methylamino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;1-[(3S)-3-(4-amino-N-methylanilino)pyrrolidin-1-yl]ethanone;[2-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;sulfane?

The IUPAC name of [2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]-methylamino]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]-methylamino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;1-[(3S)-3-(4-amino-N-methylanilino)pyrrolidin-1-yl]ethanone;[2-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;sulfane (CID 157084297) is [2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]-methylamino]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]-methylamino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;1-[(3S)-3-(4-amino-N-methylanilino)pyrrolidin-1-yl]ethanone;[2-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;sulfane.

What is the SMILES notation for [2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]-methylamino]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]-methylamino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;1-[(3S)-3-(4-amino-N-methylanilino)pyrrolidin-1-yl]ethanone;[2-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;sulfane?

The canonical SMILES for [2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]-methylamino]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]-methylamino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;1-[(3S)-3-(4-amino-N-methylanilino)pyrrolidin-1-yl]ethanone;[2-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;sulfane is C=CC(=O)Nc1cccc(Oc2nc(Cl)nc3c2ccn3COC(=O)C(C)(C)C)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N(C)[C@H]4CCN(C(C)=O)C4)cc3)nc3[nH]ccc23)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N(C)[C@H]4CCN(C(C)=O)C4)cc3)nc3c2ccn3COC(=O)C(C)(C)C)c1.CC(=O)N1CC[C@H](N(C)c2ccc(N)cc2)C1.S.S.

What is the InChIKey of [2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]-methylamino]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]-methylamino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;1-[(3S)-3-(4-amino-N-methylanilino)pyrrolidin-1-yl]ethanone;[2-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;sulfane?

The InChIKey is ADXJWGPBJYIEMF-QNDUASMKSA-N. The full InChI is InChI=1S/C34H39N7O5.C28H29N7O3.C21H21ClN4O4.C13H19N3O.2H2S/c1-7-29(43)35-24-9-8-10-27(19-24)46-31-28-16-18-41(21-45-32(44)34(3,4)5)30(28)37-33(38-31)36-23-11-13-25(14-12-23)39(6)26-15-17-40(20-26)22(2)42;1-4-25(37)30-20-6-5-7-23(16-20)38-27-24-12-14-29-26(24)32-28(33-27)31-19-8-10-21(11-9-19)34(3)22-13-15-35(17-22)18(2)36;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;1-10(17)16-8-7-13(9-16)15(2)12-5-3-11(14)4-6-12;;/h7-14,16,18-19,26H,1,15,17,20-21H2,2-6H3,(H,35,43)(H,36,37,38);4-12,14,16,22H,1,13,15,17H2,2-3H3,(H,30,37)(H2,29,31,32,33);5-11H,1,12H2,2-4H3,(H,23,27);3-6,13H,7-9,14H2,1-2H3;2*1H2/t26-;22-;;13-;;/m00.0../s1.

What are the key properties of [2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]-methylamino]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]-methylamino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;1-[(3S)-3-(4-amino-N-methylanilino)pyrrolidin-1-yl]ethanone;[2-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;sulfane?

[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]-methylamino]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]-methylamino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;1-[(3S)-3-(4-amino-N-methylanilino)pyrrolidin-1-yl]ethanone;[2-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;sulfane has a molecular weight of 1867.67 g/mol, XLogP of 16.47, 26 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]-methylamino]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]-methylamino]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;1-[(3S)-3-(4-amino-N-methylanilino)pyrrolidin-1-yl]ethanone;[2-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;sulfane is sourced from PubChem (CID 157084297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).