N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl N-methyl-N-[(2S)-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-(methylamino)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]propanamide;(E)-N-methyl-N-[(2S)-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]-1-oxopropan-2-yl]but-2-enamide;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

C94H118N24O14S4 — CID 167533997

About N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl N-methyl-N-[(2S)-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-(methylamino)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]propanamide;(E)-N-methyl-N-[(2S)-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]-1-oxopropan-2-yl]but-2-enamide;(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)-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-(methylamino)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]propanamide;(E)-N-methyl-N-[(2S)-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]-1-oxopropan-2-yl]but-2-enamide;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (PubChem CID 167533997) has the molecular formula C94H118N24O14S4 and a molecular weight of 1936.40 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)-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-(methylamino)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]propanamide;(E)-N-methyl-N-[(2S)-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]-1-oxopropan-2-yl]but-2-enamide;(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)-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-(methylamino)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]propanamide;(E)-N-methyl-N-[(2S)-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]-1-oxopropan-2-yl]but-2-enamide;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
• PubChem CID: 167533997
• Molecular Formula: C94H118N24O14S4
• Molecular Weight: 1936.40 g/mol
• Exact Mass: 1934.81
• IUPAC Name: N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl N-methyl-N-[(2S)-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-(methylamino)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]propanamide;(E)-N-methyl-N-[(2S)-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]-1-oxopropan-2-yl]but-2-enamide;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
• SMILES: C/C=C/C(=O)N(C)[C@@H](C)C(=O)NCCOc1cc(Nc2ncc(-c3ccccc3)s2)nc(C)n1.CN[C@@H](C)C(=O)NCCOc1cc(Nc2ncc(-c3ccccc3)s2)nc(C)n1.C[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C.Cc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCN)n1.Cc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCNC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C25H32N6O4S.C24H28N6O3S.C20H24N6O2S.C16H17N5OS.C9H17NO4/c1-16(31(6)24(33)35-25(3,4)5)22(32)26-12-13-34-21-14-20(28-17(2)29-21)30-23-27-15-19(36-23)18-10-8-7-9-11-18;1-5-9-22(31)30(4)16(2)23(32)25-12-13-33-21-14-20(27-17(3)28-21)29-24-26-15-19(34-24)18-10-7-6-8-11-18;1-13(21-3)19(27)22-9-10-28-18-11-17(24-14(2)25-18)26-20-23-12-16(29-20)15-7-5-4-6-8-15;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/h7-11,14-16H,12-13H2,1-6H3,(H,26,32)(H,27,28,29,30);5-11,14-16H,12-13H2,1-4H3,(H,25,32)(H,26,27,28,29);4-8,11-13,21H,9-10H2,1-3H3,(H,22,27)(H,23,24,25,26);2-6,9-10H,7-8,17H2,1H3,(H,18,19,20,21);6H,1-5H3,(H,11,12)/b;9-5+;;;/t2*16-;13-;;6-/m000.0/s1
• InChIKey: AIKOKWLNNKBROV-UYGWLZJLSA-N
• XLogP: 15.04
• TPSA: 481.76 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 35
• Rotatable Bonds: 36
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1936.40
LogP ≤ 5	15.04
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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)-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-(methylamino)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]propanamide;(E)-N-methyl-N-[(2S)-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]-1-oxopropan-2-yl]but-2-enamide;(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)-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-(methylamino)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]propanamide;(E)-N-methyl-N-[(2S)-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]-1-oxopropan-2-yl]but-2-enamide;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (CID 167533997) is N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;tert-butyl N-methyl-N-[(2S)-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-(methylamino)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]propanamide;(E)-N-methyl-N-[(2S)-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]-1-oxopropan-2-yl]but-2-enamide;(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)-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-(methylamino)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]propanamide;(E)-N-methyl-N-[(2S)-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]-1-oxopropan-2-yl]but-2-enamide;(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)-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-(methylamino)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]propanamide;(E)-N-methyl-N-[(2S)-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]-1-oxopropan-2-yl]but-2-enamide;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is C/C=C/C(=O)N(C)[C@@H](C)C(=O)NCCOc1cc(Nc2ncc(-c3ccccc3)s2)nc(C)n1.CN[C@@H](C)C(=O)NCCOc1cc(Nc2ncc(-c3ccccc3)s2)nc(C)n1.C[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C.Cc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCN)n1.Cc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCNC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)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)-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-(methylamino)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]propanamide;(E)-N-methyl-N-[(2S)-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]-1-oxopropan-2-yl]but-2-enamide;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?

The InChIKey is AIKOKWLNNKBROV-UYGWLZJLSA-N. The full InChI is InChI=1S/C25H32N6O4S.C24H28N6O3S.C20H24N6O2S.C16H17N5OS.C9H17NO4/c1-16(31(6)24(33)35-25(3,4)5)22(32)26-12-13-34-21-14-20(28-17(2)29-21)30-23-27-15-19(36-23)18-10-8-7-9-11-18;1-5-9-22(31)30(4)16(2)23(32)25-12-13-33-21-14-20(27-17(3)28-21)29-24-26-15-19(34-24)18-10-7-6-8-11-18;1-13(21-3)19(27)22-9-10-28-18-11-17(24-14(2)25-18)26-20-23-12-16(29-20)15-7-5-4-6-8-15;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/h7-11,14-16H,12-13H2,1-6H3,(H,26,32)(H,27,28,29,30);5-11,14-16H,12-13H2,1-4H3,(H,25,32)(H,26,27,28,29);4-8,11-13,21H,9-10H2,1-3H3,(H,22,27)(H,23,24,25,26);2-6,9-10H,7-8,17H2,1H3,(H,18,19,20,21);6H,1-5H3,(H,11,12)/b;9-5+;;;/t2*16-;13-;;6-/m000.0/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)-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-(methylamino)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]propanamide;(E)-N-methyl-N-[(2S)-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]-1-oxopropan-2-yl]but-2-enamide;(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)-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-(methylamino)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]propanamide;(E)-N-methyl-N-[(2S)-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]-1-oxopropan-2-yl]but-2-enamide;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid has a molecular weight of 1936.40 g/mol, XLogP of 15.04, 36 rotatable bonds, 10 hydrogen bond donors, and 35 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)-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]-1-oxopropan-2-yl]carbamate;(2S)-2-(methylamino)-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]propanamide;(E)-N-methyl-N-[(2S)-1-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]-1-oxopropan-2-yl]but-2-enamide;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is sourced from PubChem (CID 167533997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).