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

C25H33N7O3S — CID 155589582

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

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 (PubChem CID 155589582) has the molecular formula C25H33N7O3S and a molecular weight of 511.65 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.

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
• PubChem CID: 155589582
• Molecular Formula: C25H33N7O3S
• Molecular Weight: 511.65 g/mol
• Exact Mass: 511.24
• 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
• SMILES: Cc1nc(NCCNC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)cc(Nc2ncc(-c3ccccc3)s2)n1
• InChI: InChI=1S/C25H33N7O3S/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/h7-11,14-16H,12-13H2,1-6H3,(H,27,33)(H2,26,28,29,30,31)/t16-/m0/s1
• InChIKey: HFCKYIFRYULKNW-INIZCTEOSA-N
• XLogP: 4.44
• TPSA: 121.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.65
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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?

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 (CID 155589582) 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.

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?

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 is 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?

The InChIKey is HFCKYIFRYULKNW-INIZCTEOSA-N. The full InChI is InChI=1S/C25H33N7O3S/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/h7-11,14-16H,12-13H2,1-6H3,(H,27,33)(H2,26,28,29,30,31)/t16-/m0/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?

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 has a molecular weight of 511.65 g/mol, XLogP of 4.44, 9 rotatable bonds, 3 hydrogen bond donors, and 9 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 is sourced from PubChem (CID 155589582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).