dipotassium;tert-butyl 3-[[7-(benzenesulfonyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl 3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;hydride;oxido formate;6-(3-phenoxyprop-1-ynyl)-N-pyrrolidin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-[3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride

C99H103ClK2N20O15S — CID 159053196

About dipotassium;tert-butyl 3-[[7-(benzenesulfonyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl 3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;hydride;oxido formate;6-(3-phenoxyprop-1-ynyl)-N-pyrrolidin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-[3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride

dipotassium;tert-butyl 3-[[7-(benzenesulfonyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl 3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;hydride;oxido formate;6-(3-phenoxyprop-1-ynyl)-N-pyrrolidin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-[3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride (PubChem CID 159053196) has the molecular formula C99H103ClK2N20O15S and a molecular weight of 1958.75 g/mol. Its IUPAC name is dipotassium;tert-butyl 3-[[7-(benzenesulfonyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl 3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;hydride;oxido formate;6-(3-phenoxyprop-1-ynyl)-N-pyrrolidin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-[3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride.

Molecular Properties

• Compound Name: dipotassium;tert-butyl 3-[[7-(benzenesulfonyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl 3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;hydride;oxido formate;6-(3-phenoxyprop-1-ynyl)-N-pyrrolidin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-[3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride
• PubChem CID: 159053196
• Molecular Formula: C99H103ClK2N20O15S
• Molecular Weight: 1958.75 g/mol
• Exact Mass: 1956.66
• IUPAC Name: dipotassium;tert-butyl 3-[[7-(benzenesulfonyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl 3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;hydride;oxido formate;6-(3-phenoxyprop-1-ynyl)-N-pyrrolidin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-[3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride
• SMILES: C(#Cc1cc2c(NC3CCNC3)ncnc2[nH]1)COc1ccccc1.C=CC(=O)Cl.C=CC(=O)N1CCC(Nc2ncnc3[nH]c(C#CCOc4ccccc4)cc23)C1.CC(C)(C)OC(=O)N1CCC(Nc2ncnc3[nH]c(C#CCOc4ccccc4)cc23)C1.CC(C)(C)OC(=O)N1CCC(Nc2ncnc3c2cc(C#CCOc2ccccc2)n3S(=O)(=O)c2ccccc2)C1.O=CO[O-].[H-].[K+].[K+]
• InChI: InChI=1S/C30H31N5O5S.C24H27N5O3.C22H21N5O2.C19H19N5O.C3H3ClO.CH2O3.2K.H/c1-30(2,3)40-29(36)34-17-16-22(20-34)33-27-26-19-23(11-10-18-39-24-12-6-4-7-13-24)35(28(26)32-21-31-27)41(37,38)25-14-8-5-9-15-25;1-24(2,3)32-23(30)29-12-11-18(15-29)28-22-20-14-17(27-21(20)25-16-26-22)8-7-13-31-19-9-5-4-6-10-19;1-2-20(28)27-11-10-17(14-27)26-22-19-13-16(25-21(19)23-15-24-22)7-6-12-29-18-8-4-3-5-9-18;1-2-6-16(7-3-1)25-10-4-5-14-11-17-18(23-14)21-13-22-19(17)24-15-8-9-20-12-15;1-2-3(4)5;2-1-4-3;;;/h4-9,12-15,19,21-22H,16-18,20H2,1-3H3,(H,31,32,33);4-6,9-10,14,16,18H,11-13,15H2,1-3H3,(H2,25,26,27,28);2-5,8-9,13,15,17H,1,10-12,14H2,(H2,23,24,25,26);1-3,6-7,11,13,15,20H,8-10,12H2,(H2,21,22,23,24);2H,1H2;1,3H;;;/q;;;;;;2*+1;-1/p-1
• InChIKey: DKNIBSUDFHGICI-UHFFFAOYSA-M
• XLogP: 6.57
• TPSA: 432.45 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 29
• Rotatable Bonds: 21
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1958.75
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dipotassium;tert-butyl 3-[[7-(benzenesulfonyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl 3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;hydride;oxido formate;6-(3-phenoxyprop-1-ynyl)-N-pyrrolidin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-[3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride?

The IUPAC name of dipotassium;tert-butyl 3-[[7-(benzenesulfonyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl 3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;hydride;oxido formate;6-(3-phenoxyprop-1-ynyl)-N-pyrrolidin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-[3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride (CID 159053196) is dipotassium;tert-butyl 3-[[7-(benzenesulfonyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl 3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;hydride;oxido formate;6-(3-phenoxyprop-1-ynyl)-N-pyrrolidin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-[3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride.

What is the SMILES notation for dipotassium;tert-butyl 3-[[7-(benzenesulfonyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl 3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;hydride;oxido formate;6-(3-phenoxyprop-1-ynyl)-N-pyrrolidin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-[3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride?

The canonical SMILES for dipotassium;tert-butyl 3-[[7-(benzenesulfonyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl 3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;hydride;oxido formate;6-(3-phenoxyprop-1-ynyl)-N-pyrrolidin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-[3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride is C(#Cc1cc2c(NC3CCNC3)ncnc2[nH]1)COc1ccccc1.C=CC(=O)Cl.C=CC(=O)N1CCC(Nc2ncnc3[nH]c(C#CCOc4ccccc4)cc23)C1.CC(C)(C)OC(=O)N1CCC(Nc2ncnc3[nH]c(C#CCOc4ccccc4)cc23)C1.CC(C)(C)OC(=O)N1CCC(Nc2ncnc3c2cc(C#CCOc2ccccc2)n3S(=O)(=O)c2ccccc2)C1.O=CO[O-].[H-].[K+].[K+].

What is the InChIKey of dipotassium;tert-butyl 3-[[7-(benzenesulfonyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl 3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;hydride;oxido formate;6-(3-phenoxyprop-1-ynyl)-N-pyrrolidin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-[3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride?

The InChIKey is DKNIBSUDFHGICI-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H31N5O5S.C24H27N5O3.C22H21N5O2.C19H19N5O.C3H3ClO.CH2O3.2K.H/c1-30(2,3)40-29(36)34-17-16-22(20-34)33-27-26-19-23(11-10-18-39-24-12-6-4-7-13-24)35(28(26)32-21-31-27)41(37,38)25-14-8-5-9-15-25;1-24(2,3)32-23(30)29-12-11-18(15-29)28-22-20-14-17(27-21(20)25-16-26-22)8-7-13-31-19-9-5-4-6-10-19;1-2-20(28)27-11-10-17(14-27)26-22-19-13-16(25-21(19)23-15-24-22)7-6-12-29-18-8-4-3-5-9-18;1-2-6-16(7-3-1)25-10-4-5-14-11-17-18(23-14)21-13-22-19(17)24-15-8-9-20-12-15;1-2-3(4)5;2-1-4-3;;;/h4-9,12-15,19,21-22H,16-18,20H2,1-3H3,(H,31,32,33);4-6,9-10,14,16,18H,11-13,15H2,1-3H3,(H2,25,26,27,28);2-5,8-9,13,15,17H,1,10-12,14H2,(H2,23,24,25,26);1-3,6-7,11,13,15,20H,8-10,12H2,(H2,21,22,23,24);2H,1H2;1,3H;;;/q;;;;;;2*+1;-1/p-1.

What are the key properties of dipotassium;tert-butyl 3-[[7-(benzenesulfonyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl 3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;hydride;oxido formate;6-(3-phenoxyprop-1-ynyl)-N-pyrrolidin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-[3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride?

dipotassium;tert-butyl 3-[[7-(benzenesulfonyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl 3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;hydride;oxido formate;6-(3-phenoxyprop-1-ynyl)-N-pyrrolidin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-[3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride has a molecular weight of 1958.75 g/mol, XLogP of 6.57, 21 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;tert-butyl 3-[[7-(benzenesulfonyl)-6-(3-phenoxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl 3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;hydride;oxido formate;6-(3-phenoxyprop-1-ynyl)-N-pyrrolidin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-[3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride is sourced from PubChem (CID 159053196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).