[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;[2-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;4-N-methyl-4-N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]benzene-1,4-diamine;sulfane

C95H112ClN21O14S3 — CID 157436465

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;[2-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;4-N-methyl-4-N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]benzene-1,4-diamine;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;[2-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;4-N-methyl-4-N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]benzene-1,4-diamine;sulfane (PubChem CID 157436465) has the molecular formula C95H112ClN21O14S3 and a molecular weight of 1903.73 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;[2-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;4-N-methyl-4-N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]benzene-1,4-diamine;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;[2-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;4-N-methyl-4-N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]benzene-1,4-diamine;sulfane
• PubChem CID: 157436465
• Molecular Formula: C95H112ClN21O14S3
• Molecular Weight: 1903.73 g/mol
• Exact Mass: 1901.75
• 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;[2-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;4-N-methyl-4-N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]benzene-1,4-diamine;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.CN(c1ccc(N)cc1)[C@H]1CCN(S(C)(=O)=O)C1.S.S
• InChI: InChI=1S/C34H39N7O5.C28H29N7O3.C21H21ClN4O4.C12H19N3O2S.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;1-14(11-5-3-10(13)4-6-11)12-7-8-15(9-12)18(2,16)17;;/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);3-6,12H,7-9,13H2,1-2H3;2*1H2/t26-;22-;;12-;;/m00.0../s1
• InChIKey: BRDWLUMRZMBHFP-KAQBUIKDSA-N
• XLogP: 15.88
• TPSA: 408.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 27
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1903.73
LogP ≤ 5	15.88
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	28

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;[2-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;4-N-methyl-4-N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]benzene-1,4-diamine;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;[2-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;4-N-methyl-4-N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]benzene-1,4-diamine;sulfane (CID 157436465) 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;[2-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;4-N-methyl-4-N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]benzene-1,4-diamine;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;[2-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;4-N-methyl-4-N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]benzene-1,4-diamine;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;[2-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;4-N-methyl-4-N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]benzene-1,4-diamine;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.CN(c1ccc(N)cc1)[C@H]1CCN(S(C)(=O)=O)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;[2-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;4-N-methyl-4-N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]benzene-1,4-diamine;sulfane?

The InChIKey is BRDWLUMRZMBHFP-KAQBUIKDSA-N. The full InChI is InChI=1S/C34H39N7O5.C28H29N7O3.C21H21ClN4O4.C12H19N3O2S.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;1-14(11-5-3-10(13)4-6-11)12-7-8-15(9-12)18(2,16)17;;/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);3-6,12H,7-9,13H2,1-2H3;2*1H2/t26-;22-;;12-;;/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;[2-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;4-N-methyl-4-N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]benzene-1,4-diamine;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;[2-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;4-N-methyl-4-N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]benzene-1,4-diamine;sulfane has a molecular weight of 1903.73 g/mol, XLogP of 15.88, 27 rotatable bonds, 7 hydrogen bond donors, and 28 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;[2-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl 2,2-dimethylpropanoate;4-N-methyl-4-N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]benzene-1,4-diamine;sulfane is sourced from PubChem (CID 157436465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).