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;(2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]propanamide

C45H58N14O4S2 — CID 167552730

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;(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;(2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]propanamide (PubChem CID 167552730) has the molecular formula C45H58N14O4S2 and a molecular weight of 923.19 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;(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;(2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]propanamide
• PubChem CID: 167552730
• Molecular Formula: C45H58N14O4S2
• Molecular Weight: 923.19 g/mol
• Exact Mass: 922.42
• 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;(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@@H](C)C(=O)NCCNc1cc(Nc2ncc(-c3ccccc3)s2)nc(C)n1.Cc1nc(NCCNC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)cc(Nc2ncc(-c3ccccc3)s2)n1
• InChI: InChI=1S/C25H33N7O3S.C20H25N7OS/c1-16(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/h7-11,14-16H,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)/t16-;13-/m00/s1
• InChIKey: CPSNUOPHBUZVJL-HQUXEWOTSA-N
• XLogP: 7.22
• TPSA: 225.23 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	923.19
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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;(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;(2S)-2-(methylamino)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]propanamide (CID 167552730) 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;(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;(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;(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@@H](C)C(=O)NCCNc1cc(Nc2ncc(-c3ccccc3)s2)nc(C)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;(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 CPSNUOPHBUZVJL-HQUXEWOTSA-N. The full InChI is InChI=1S/C25H33N7O3S.C20H25N7OS/c1-16(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/h7-11,14-16H,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)/t16-;13-/m00/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;(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;(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 923.19 g/mol, XLogP of 7.22, 18 rotatable bonds, 7 hydrogen bond donors, and 17 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;(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 167552730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).