2-[4-[[4-(2-aminoethylamino)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetonitrile;tert-butyl (2S)-2-[2-[[2-[4-(cyanomethyl)anilino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethylcarbamoyl]pyrrolidine-1-carboxylate;N-[2-[[2-[4-(cyanomethyl)anilino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethyl]cyclopentanecarboxamide;(E)-4-(dimethylamino)but-2-enoic acid;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C86H114N30O10 — CID 167618620

About 2-[4-[[4-(2-aminoethylamino)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetonitrile;tert-butyl (2S)-2-[2-[[2-[4-(cyanomethyl)anilino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethylcarbamoyl]pyrrolidine-1-carboxylate;N-[2-[[2-[4-(cyanomethyl)anilino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethyl]cyclopentanecarboxamide;(E)-4-(dimethylamino)but-2-enoic acid;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

2-[4-[[4-(2-aminoethylamino)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetonitrile;tert-butyl (2S)-2-[2-[[2-[4-(cyanomethyl)anilino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethylcarbamoyl]pyrrolidine-1-carboxylate;N-[2-[[2-[4-(cyanomethyl)anilino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethyl]cyclopentanecarboxamide;(E)-4-(dimethylamino)but-2-enoic acid;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 167618620) has the molecular formula C86H114N30O10 and a molecular weight of 1728.06 g/mol. Its IUPAC name is 2-[4-[[4-(2-aminoethylamino)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetonitrile;tert-butyl (2S)-2-[2-[[2-[4-(cyanomethyl)anilino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethylcarbamoyl]pyrrolidine-1-carboxylate;N-[2-[[2-[4-(cyanomethyl)anilino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethyl]cyclopentanecarboxamide;(E)-4-(dimethylamino)but-2-enoic acid;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[[4-(2-aminoethylamino)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetonitrile;tert-butyl (2S)-2-[2-[[2-[4-(cyanomethyl)anilino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethylcarbamoyl]pyrrolidine-1-carboxylate;N-[2-[[2-[4-(cyanomethyl)anilino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethyl]cyclopentanecarboxamide;(E)-4-(dimethylamino)but-2-enoic acid;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 167618620
• Molecular Formula: C86H114N30O10
• Molecular Weight: 1728.06 g/mol
• Exact Mass: 1726.93
• IUPAC Name: 2-[4-[[4-(2-aminoethylamino)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetonitrile;tert-butyl (2S)-2-[2-[[2-[4-(cyanomethyl)anilino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethylcarbamoyl]pyrrolidine-1-carboxylate;N-[2-[[2-[4-(cyanomethyl)anilino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethyl]cyclopentanecarboxamide;(E)-4-(dimethylamino)but-2-enoic acid;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)O.CN(C)C/C=C/C(=O)O.Cc1cc(Nc2cc(NCCN)nc(Nc3ccc(CC#N)cc3)n2)n[nH]1.Cc1cc(Nc2cc(NCCNC(=O)C3CCCC3)nc(Nc3ccc(CC#N)cc3)n2)n[nH]1.Cc1cc(Nc2cc(NCCNC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)nc(Nc3ccc(CC#N)cc3)n2)n[nH]1
• InChI: InChI=1S/C28H36N10O3.C24H29N9O.C18H21N9.C10H17NO4.C6H11NO2/c1-18-16-24(37-36-18)33-23-17-22(34-26(35-23)32-20-9-7-19(8-10-20)11-12-29)30-13-14-31-25(39)21-6-5-15-38(21)27(40)41-28(2,3)4;1-16-14-22(33-32-16)29-21-15-20(26-12-13-27-23(34)18-4-2-3-5-18)30-24(31-21)28-19-8-6-17(7-9-19)10-11-25;1-12-10-17(27-26-12)23-16-11-15(21-9-8-20)24-18(25-16)22-14-4-2-13(3-5-14)6-7-19;1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13;1-7(2)5-3-4-6(8)9/h7-10,16-17,21H,5-6,11,13-15H2,1-4H3,(H,31,39)(H4,30,32,33,34,35,36,37);6-9,14-15,18H,2-5,10,12-13H2,1H3,(H,27,34)(H4,26,28,29,30,31,32,33);2-5,10-11H,6,8-9,20H2,1H3,(H4,21,22,23,24,25,26,27);7H,4-6H2,1-3H3,(H,12,13);3-4H,5H2,1-2H3,(H,8,9)/b;;;;4-3+/t21-;;;7-;/m0..0./s1
• InChIKey: MCQKDEJDLBJFRF-LYEASIBPSA-N
• XLogP: 11.86
• TPSA: 564.16 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 31
• Rotatable Bonds: 32
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1728.06
LogP ≤ 5	11.86
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(2-aminoethylamino)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetonitrile;tert-butyl (2S)-2-[2-[[2-[4-(cyanomethyl)anilino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethylcarbamoyl]pyrrolidine-1-carboxylate;N-[2-[[2-[4-(cyanomethyl)anilino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethyl]cyclopentanecarboxamide;(E)-4-(dimethylamino)but-2-enoic acid;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 2-[4-[[4-(2-aminoethylamino)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetonitrile;tert-butyl (2S)-2-[2-[[2-[4-(cyanomethyl)anilino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethylcarbamoyl]pyrrolidine-1-carboxylate;N-[2-[[2-[4-(cyanomethyl)anilino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethyl]cyclopentanecarboxamide;(E)-4-(dimethylamino)but-2-enoic acid;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 167618620) is 2-[4-[[4-(2-aminoethylamino)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetonitrile;tert-butyl (2S)-2-[2-[[2-[4-(cyanomethyl)anilino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethylcarbamoyl]pyrrolidine-1-carboxylate;N-[2-[[2-[4-(cyanomethyl)anilino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethyl]cyclopentanecarboxamide;(E)-4-(dimethylamino)but-2-enoic acid;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 2-[4-[[4-(2-aminoethylamino)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetonitrile;tert-butyl (2S)-2-[2-[[2-[4-(cyanomethyl)anilino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethylcarbamoyl]pyrrolidine-1-carboxylate;N-[2-[[2-[4-(cyanomethyl)anilino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethyl]cyclopentanecarboxamide;(E)-4-(dimethylamino)but-2-enoic acid;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 2-[4-[[4-(2-aminoethylamino)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetonitrile;tert-butyl (2S)-2-[2-[[2-[4-(cyanomethyl)anilino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethylcarbamoyl]pyrrolidine-1-carboxylate;N-[2-[[2-[4-(cyanomethyl)anilino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethyl]cyclopentanecarboxamide;(E)-4-(dimethylamino)but-2-enoic acid;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)O.CN(C)C/C=C/C(=O)O.Cc1cc(Nc2cc(NCCN)nc(Nc3ccc(CC#N)cc3)n2)n[nH]1.Cc1cc(Nc2cc(NCCNC(=O)C3CCCC3)nc(Nc3ccc(CC#N)cc3)n2)n[nH]1.Cc1cc(Nc2cc(NCCNC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)nc(Nc3ccc(CC#N)cc3)n2)n[nH]1.

What is the InChIKey of 2-[4-[[4-(2-aminoethylamino)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetonitrile;tert-butyl (2S)-2-[2-[[2-[4-(cyanomethyl)anilino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethylcarbamoyl]pyrrolidine-1-carboxylate;N-[2-[[2-[4-(cyanomethyl)anilino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethyl]cyclopentanecarboxamide;(E)-4-(dimethylamino)but-2-enoic acid;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

The InChIKey is MCQKDEJDLBJFRF-LYEASIBPSA-N. The full InChI is InChI=1S/C28H36N10O3.C24H29N9O.C18H21N9.C10H17NO4.C6H11NO2/c1-18-16-24(37-36-18)33-23-17-22(34-26(35-23)32-20-9-7-19(8-10-20)11-12-29)30-13-14-31-25(39)21-6-5-15-38(21)27(40)41-28(2,3)4;1-16-14-22(33-32-16)29-21-15-20(26-12-13-27-23(34)18-4-2-3-5-18)30-24(31-21)28-19-8-6-17(7-9-19)10-11-25;1-12-10-17(27-26-12)23-16-11-15(21-9-8-20)24-18(25-16)22-14-4-2-13(3-5-14)6-7-19;1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13;1-7(2)5-3-4-6(8)9/h7-10,16-17,21H,5-6,11,13-15H2,1-4H3,(H,31,39)(H4,30,32,33,34,35,36,37);6-9,14-15,18H,2-5,10,12-13H2,1H3,(H,27,34)(H4,26,28,29,30,31,32,33);2-5,10-11H,6,8-9,20H2,1H3,(H4,21,22,23,24,25,26,27);7H,4-6H2,1-3H3,(H,12,13);3-4H,5H2,1-2H3,(H,8,9)/b;;;;4-3+/t21-;;;7-;/m0..0./s1.

What are the key properties of 2-[4-[[4-(2-aminoethylamino)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetonitrile;tert-butyl (2S)-2-[2-[[2-[4-(cyanomethyl)anilino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethylcarbamoyl]pyrrolidine-1-carboxylate;N-[2-[[2-[4-(cyanomethyl)anilino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethyl]cyclopentanecarboxamide;(E)-4-(dimethylamino)but-2-enoic acid;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?

2-[4-[[4-(2-aminoethylamino)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetonitrile;tert-butyl (2S)-2-[2-[[2-[4-(cyanomethyl)anilino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethylcarbamoyl]pyrrolidine-1-carboxylate;N-[2-[[2-[4-(cyanomethyl)anilino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethyl]cyclopentanecarboxamide;(E)-4-(dimethylamino)but-2-enoic acid;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 1728.06 g/mol, XLogP of 11.86, 32 rotatable bonds, 17 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-(2-aminoethylamino)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]acetonitrile;tert-butyl (2S)-2-[2-[[2-[4-(cyanomethyl)anilino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethylcarbamoyl]pyrrolidine-1-carboxylate;N-[2-[[2-[4-(cyanomethyl)anilino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]ethyl]cyclopentanecarboxamide;(E)-4-(dimethylamino)but-2-enoic acid;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 167618620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).