N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;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-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

C51H67N11O9S2 — CID 167565533

About N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;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-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;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-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (PubChem CID 167565533) has the molecular formula C51H67N11O9S2 and a molecular weight of 1042.30 g/mol. Its IUPAC name is N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;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-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;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-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
• PubChem CID: 167565533
• Molecular Formula: C51H67N11O9S2
• Molecular Weight: 1042.30 g/mol
• Exact Mass: 1041.46
• IUPAC Name: N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;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-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
• SMILES: C[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C.Cc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCCC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)n1.Cc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCN)n1
• InChI: InChI=1S/C26H33N5O4S.C16H17N5OS.C9H17NO4/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;1-11-19-14(9-15(20-11)22-8-7-17)21-16-18-10-13(23-16)12-5-3-2-4-6-12;1-6(7(11)12)10(5)8(13)14-9(2,3)4/h7-9,11-12,15-17H,10,13-14H2,1-6H3,(H,27,28,29,30);2-6,9-10H,7-8,17H2,1H3,(H,18,19,20,21);6H,1-5H3,(H,11,12)/t17-;;6-/m0.0/s1
• InChIKey: FFRGGNOGWDXCIN-PTVVXFCFSA-N
• XLogP: 9.95
• TPSA: 259.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1042.30
LogP ≤ 5	9.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;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-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?

The IUPAC name of N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;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-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (CID 167565533) is N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;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-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.

What is the SMILES notation for N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;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-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?

The canonical SMILES for N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;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-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is C[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C.Cc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCCC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)n1.Cc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCN)n1.

What is the InChIKey of N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;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-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?

The InChIKey is FFRGGNOGWDXCIN-PTVVXFCFSA-N. The full InChI is InChI=1S/C26H33N5O4S.C16H17N5OS.C9H17NO4/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;1-11-19-14(9-15(20-11)22-8-7-17)21-16-18-10-13(23-16)12-5-3-2-4-6-12;1-6(7(11)12)10(5)8(13)14-9(2,3)4/h7-9,11-12,15-17H,10,13-14H2,1-6H3,(H,27,28,29,30);2-6,9-10H,7-8,17H2,1H3,(H,18,19,20,21);6H,1-5H3,(H,11,12)/t17-;;6-/m0.0/s1.

What are the key properties of N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;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-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?

N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;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-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid has a molecular weight of 1042.30 g/mol, XLogP of 9.95, 18 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;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-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is sourced from PubChem (CID 167565533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).