tert-butyl N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]carbamate;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]but-2-enamide;(2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]propanamide

C77H103N23O8S3 — CID 167596632

About tert-butyl N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]carbamate;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]but-2-enamide;(2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]propanamide

tert-butyl N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]carbamate;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]but-2-enamide;(2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]propanamide (PubChem CID 167596632) has the molecular formula C77H103N23O8S3 and a molecular weight of 1575.02 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]carbamate;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]but-2-enamide;(2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]propanamide.

Molecular Properties

• Compound Name: tert-butyl N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]carbamate;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]but-2-enamide;(2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]propanamide
• PubChem CID: 167596632
• Molecular Formula: C77H103N23O8S3
• Molecular Weight: 1575.02 g/mol
• Exact Mass: 1573.75
• IUPAC Name: tert-butyl N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]carbamate;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]but-2-enamide;(2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]propanamide
• SMILES: CN(C)C/C=C/C(=O)O.CN[C@@H](C)C(=O)NCCNc1cc(Nc2ncc(-c3ccccc3)s2)nc(C)n1.Cc1nc(NCCNC(=O)[C@H](C)N(C)C(=O)/C=C/CN(C)C)cc(Nc2ncc(-c3ccccc3)s2)n1.Cc1nc(NCCNC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)cc(Nc2ncc(-c3ccccc3)s2)n1
• InChI: InChI=1S/C26H34N8O2S.C25H33N7O3S.C20H25N7OS.C6H11NO2/c1-18(34(5)24(35)12-9-15-33(3)4)25(36)28-14-13-27-22-16-23(31-19(2)30-22)32-26-29-17-21(37-26)20-10-7-6-8-11-20;1-16(32(6)24(34)35-25(3,4)5)22(33)27-13-12-26-20-14-21(30-17(2)29-20)31-23-28-15-19(36-23)18-10-8-7-9-11-18;1-13(21-3)19(28)23-10-9-22-17-11-18(26-14(2)25-17)27-20-24-12-16(29-20)15-7-5-4-6-8-15;1-7(2)5-3-4-6(8)9/h6-12,16-18H,13-15H2,1-5H3,(H,28,36)(H2,27,29,30,31,32);7-11,14-16H,12-13H2,1-6H3,(H,27,33)(H2,26,28,29,30,31);4-8,11-13,21H,9-10H2,1-3H3,(H,23,28)(H2,22,24,25,26,27);3-4H,5H2,1-2H3,(H,8,9)/b12-9+;;;4-3+/t18-;16-;13-;/m000./s1
• InChIKey: JDUKHHZNUTWCEP-RZYGAVRYSA-N
• XLogP: 10.56
• TPSA: 381.15 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 28
• Rotatable Bonds: 33
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1575.02
LogP ≤ 5	10.56
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	28

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 tert-butyl N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]carbamate;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]but-2-enamide;(2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]propanamide?

The IUPAC name of tert-butyl N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]carbamate;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]but-2-enamide;(2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]propanamide (CID 167596632) is tert-butyl N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]carbamate;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]but-2-enamide;(2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]propanamide.

What is the SMILES notation for tert-butyl N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]carbamate;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]but-2-enamide;(2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]propanamide?

The canonical SMILES for tert-butyl N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]carbamate;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]but-2-enamide;(2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]propanamide is CN(C)C/C=C/C(=O)O.CN[C@@H](C)C(=O)NCCNc1cc(Nc2ncc(-c3ccccc3)s2)nc(C)n1.Cc1nc(NCCNC(=O)[C@H](C)N(C)C(=O)/C=C/CN(C)C)cc(Nc2ncc(-c3ccccc3)s2)n1.Cc1nc(NCCNC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)cc(Nc2ncc(-c3ccccc3)s2)n1.

What is the InChIKey of tert-butyl N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]carbamate;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]but-2-enamide;(2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]propanamide?

The InChIKey is JDUKHHZNUTWCEP-RZYGAVRYSA-N. The full InChI is InChI=1S/C26H34N8O2S.C25H33N7O3S.C20H25N7OS.C6H11NO2/c1-18(34(5)24(35)12-9-15-33(3)4)25(36)28-14-13-27-22-16-23(31-19(2)30-22)32-26-29-17-21(37-26)20-10-7-6-8-11-20;1-16(32(6)24(34)35-25(3,4)5)22(33)27-13-12-26-20-14-21(30-17(2)29-20)31-23-28-15-19(36-23)18-10-8-7-9-11-18;1-13(21-3)19(28)23-10-9-22-17-11-18(26-14(2)25-17)27-20-24-12-16(29-20)15-7-5-4-6-8-15;1-7(2)5-3-4-6(8)9/h6-12,16-18H,13-15H2,1-5H3,(H,28,36)(H2,27,29,30,31,32);7-11,14-16H,12-13H2,1-6H3,(H,27,33)(H2,26,28,29,30,31);4-8,11-13,21H,9-10H2,1-3H3,(H,23,28)(H2,22,24,25,26,27);3-4H,5H2,1-2H3,(H,8,9)/b12-9+;;;4-3+/t18-;16-;13-;/m000./s1.

What are the key properties of tert-butyl N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]carbamate;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]but-2-enamide;(2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]propanamide?

tert-butyl N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]carbamate;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]but-2-enamide;(2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]propanamide has a molecular weight of 1575.02 g/mol, XLogP of 10.56, 33 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]carbamate;(E)-4-(dimethylamino)but-2-enoic acid;(E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]but-2-enamide;(2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]propanamide is sourced from PubChem (CID 167596632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).