tert-butyl N-[(2S)-1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate

C24H37N7O3S — CID 155589598

About tert-butyl N-[(2S)-1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 155589598) has the molecular formula C24H37N7O3S and a molecular weight of 503.67 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate
• PubChem CID: 155589598
• Molecular Formula: C24H37N7O3S
• Molecular Weight: 503.67 g/mol
• Exact Mass: 503.27
• IUPAC Name: tert-butyl N-[(2S)-1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate
• SMILES: CCc1nc(NCCNC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)cc(Nc2ncc(C3CCC3)s2)n1
• InChI: InChI=1S/C24H37N7O3S/c1-7-18-28-19(13-20(29-18)30-22-27-14-17(35-22)16-9-8-10-16)25-11-12-26-21(32)15(2)31(6)23(33)34-24(3,4)5/h13-16H,7-12H2,1-6H3,(H,26,32)(H2,25,27,28,29,30)/t15-/m0/s1
• InChIKey: QFHJXOSXSKUKDB-HNNXBMFYSA-N
• XLogP: 4.29
• TPSA: 121.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.67
LogP ≤ 5	4.29
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-[(2S)-1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 155589598) is tert-butyl N-[(2S)-1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate is CCc1nc(NCCNC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)cc(Nc2ncc(C3CCC3)s2)n1.

What is the InChIKey of tert-butyl N-[(2S)-1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate?

The InChIKey is QFHJXOSXSKUKDB-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H37N7O3S/c1-7-18-28-19(13-20(29-18)30-22-27-14-17(35-22)16-9-8-10-16)25-11-12-26-21(32)15(2)31(6)23(33)34-24(3,4)5/h13-16H,7-12H2,1-6H3,(H,26,32)(H2,25,27,28,29,30)/t15-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate?

tert-butyl N-[(2S)-1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 503.67 g/mol, XLogP of 4.29, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[2-[[6-[(5-cyclobutyl-1,3-thiazol-2-yl)amino]-2-ethylpyrimidin-4-yl]amino]ethylamino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 155589598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).