tert-butyl N-methyl-N-[(2S)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxy-3-oxohexan-2-yl]carbamate;(2S)-2-(methylamino)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyhexan-3-one

C47H58N10O6S2 — CID 167679158

About tert-butyl N-methyl-N-[(2S)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxy-3-oxohexan-2-yl]carbamate;(2S)-2-(methylamino)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyhexan-3-one

tert-butyl N-methyl-N-[(2S)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxy-3-oxohexan-2-yl]carbamate;(2S)-2-(methylamino)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyhexan-3-one (PubChem CID 167679158) has the molecular formula C47H58N10O6S2 and a molecular weight of 923.18 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(2S)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxy-3-oxohexan-2-yl]carbamate;(2S)-2-(methylamino)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyhexan-3-one.

Molecular Properties

• Compound Name: tert-butyl N-methyl-N-[(2S)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxy-3-oxohexan-2-yl]carbamate;(2S)-2-(methylamino)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyhexan-3-one
• PubChem CID: 167679158
• Molecular Formula: C47H58N10O6S2
• Molecular Weight: 923.18 g/mol
• Exact Mass: 922.40
• IUPAC Name: tert-butyl N-methyl-N-[(2S)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxy-3-oxohexan-2-yl]carbamate;(2S)-2-(methylamino)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyhexan-3-one
• SMILES: CN[C@@H](C)C(=O)CCCOc1cc(Nc2ncc(-c3ccccc3)s2)nc(C)n1.Cc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCCC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C26H33N5O4S.C21H25N5O2S/c1-17(31(6)25(33)35-26(3,4)5)20(32)13-10-14-34-23-15-22(28-18(2)29-23)30-24-27-16-21(36-24)19-11-8-7-9-12-19;1-14(22-3)17(27)10-7-11-28-20-12-19(24-15(2)25-20)26-21-23-13-18(29-21)16-8-5-4-6-9-16/h7-9,11-12,15-17H,10,13-14H2,1-6H3,(H,27,28,29,30);4-6,8-9,12-14,22H,7,10-11H2,1-3H3,(H,23,24,25,26)/t17-;14-/m00/s1
• InChIKey: VGNDXEGLZAVEJH-RHJCVVSCSA-N
• XLogP: 9.62
• TPSA: 195.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.18
LogP ≤ 5	9.62
H-Bond Donors ≤ 5	3
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)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxy-3-oxohexan-2-yl]carbamate;(2S)-2-(methylamino)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyhexan-3-one?

The IUPAC name of tert-butyl N-methyl-N-[(2S)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxy-3-oxohexan-2-yl]carbamate;(2S)-2-(methylamino)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyhexan-3-one (CID 167679158) is tert-butyl N-methyl-N-[(2S)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxy-3-oxohexan-2-yl]carbamate;(2S)-2-(methylamino)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyhexan-3-one.

What is the SMILES notation for tert-butyl N-methyl-N-[(2S)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxy-3-oxohexan-2-yl]carbamate;(2S)-2-(methylamino)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyhexan-3-one?

The canonical SMILES for tert-butyl N-methyl-N-[(2S)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxy-3-oxohexan-2-yl]carbamate;(2S)-2-(methylamino)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyhexan-3-one is CN[C@@H](C)C(=O)CCCOc1cc(Nc2ncc(-c3ccccc3)s2)nc(C)n1.Cc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCCC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)n1.

What is the InChIKey of tert-butyl N-methyl-N-[(2S)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxy-3-oxohexan-2-yl]carbamate;(2S)-2-(methylamino)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyhexan-3-one?

The InChIKey is VGNDXEGLZAVEJH-RHJCVVSCSA-N. The full InChI is InChI=1S/C26H33N5O4S.C21H25N5O2S/c1-17(31(6)25(33)35-26(3,4)5)20(32)13-10-14-34-23-15-22(28-18(2)29-23)30-24-27-16-21(36-24)19-11-8-7-9-12-19;1-14(22-3)17(27)10-7-11-28-20-12-19(24-15(2)25-20)26-21-23-13-18(29-21)16-8-5-4-6-9-16/h7-9,11-12,15-17H,10,13-14H2,1-6H3,(H,27,28,29,30);4-6,8-9,12-14,22H,7,10-11H2,1-3H3,(H,23,24,25,26)/t17-;14-/m00/s1.

What are the key properties of tert-butyl N-methyl-N-[(2S)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxy-3-oxohexan-2-yl]carbamate;(2S)-2-(methylamino)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyhexan-3-one?

tert-butyl N-methyl-N-[(2S)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxy-3-oxohexan-2-yl]carbamate;(2S)-2-(methylamino)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyhexan-3-one has a molecular weight of 923.18 g/mol, XLogP of 9.62, 20 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-methyl-N-[(2S)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxy-3-oxohexan-2-yl]carbamate;(2S)-2-(methylamino)-6-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyhexan-3-one is sourced from PubChem (CID 167679158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).