N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;(2S)-4-(9H-fluoren-9-ylmethoxycarbonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;(2S)-4-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-1-prop-2-enoylpiperazine-2-carboxamide

C66H74N14O10S2 — CID 167629718

About N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;(2S)-4-(9H-fluoren-9-ylmethoxycarbonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;(2S)-4-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-1-prop-2-enoylpiperazine-2-carboxamide

N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;(2S)-4-(9H-fluoren-9-ylmethoxycarbonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;(2S)-4-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-1-prop-2-enoylpiperazine-2-carboxamide (PubChem CID 167629718) has the molecular formula C66H74N14O10S2 and a molecular weight of 1287.54 g/mol. Its IUPAC name is N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;(2S)-4-(9H-fluoren-9-ylmethoxycarbonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;(2S)-4-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-1-prop-2-enoylpiperazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;(2S)-4-(9H-fluoren-9-ylmethoxycarbonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;(2S)-4-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-1-prop-2-enoylpiperazine-2-carboxamide
• PubChem CID: 167629718
• Molecular Formula: C66H74N14O10S2
• Molecular Weight: 1287.54 g/mol
• Exact Mass: 1286.52
• IUPAC Name: N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;(2S)-4-(9H-fluoren-9-ylmethoxycarbonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;(2S)-4-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-1-prop-2-enoylpiperazine-2-carboxamide
• SMILES: C=CC(=O)N1CCN(C)C[C@H]1C(=O)NCCOc1cc(Nc2ncc(-c3ccccc3)s2)nc(C)n1.CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@H]1C(=O)O.Cc1nc(Nc2ncc(-c3ccccc3)s2)cc(OCCN)n1
• InChI: InChI=1S/C25H29N7O3S.C25H28N2O6.C16H17N5OS/c1-4-23(33)32-12-11-31(3)16-19(32)24(34)26-10-13-35-22-14-21(28-17(2)29-22)30-25-27-15-20(36-25)18-8-6-5-7-9-18;1-25(2,3)33-24(31)27-13-12-26(14-21(27)22(28)29)23(30)32-15-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20;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/h4-9,14-15,19H,1,10-13,16H2,2-3H3,(H,26,34)(H,27,28,29,30);4-11,20-21H,12-15H2,1-3H3,(H,28,29);2-6,9-10H,7-8,17H2,1H3,(H,18,19,20,21)/t19-;21-;/m00./s1
• InChIKey: NPQZBBQBSNUSRH-QPTNHQGQSA-N
• XLogP: 9.41
• TPSA: 294.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1287.54
LogP ≤ 5	9.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

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;(2S)-4-(9H-fluoren-9-ylmethoxycarbonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;(2S)-4-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-1-prop-2-enoylpiperazine-2-carboxamide?

The IUPAC name of N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;(2S)-4-(9H-fluoren-9-ylmethoxycarbonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;(2S)-4-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-1-prop-2-enoylpiperazine-2-carboxamide (CID 167629718) is N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;(2S)-4-(9H-fluoren-9-ylmethoxycarbonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;(2S)-4-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-1-prop-2-enoylpiperazine-2-carboxamide.

What is the SMILES notation for N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;(2S)-4-(9H-fluoren-9-ylmethoxycarbonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;(2S)-4-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-1-prop-2-enoylpiperazine-2-carboxamide?

The canonical SMILES for N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;(2S)-4-(9H-fluoren-9-ylmethoxycarbonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;(2S)-4-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-1-prop-2-enoylpiperazine-2-carboxamide is C=CC(=O)N1CCN(C)C[C@H]1C(=O)NCCOc1cc(Nc2ncc(-c3ccccc3)s2)nc(C)n1.CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@H]1C(=O)O.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;(2S)-4-(9H-fluoren-9-ylmethoxycarbonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;(2S)-4-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-1-prop-2-enoylpiperazine-2-carboxamide?

The InChIKey is NPQZBBQBSNUSRH-QPTNHQGQSA-N. The full InChI is InChI=1S/C25H29N7O3S.C25H28N2O6.C16H17N5OS/c1-4-23(33)32-12-11-31(3)16-19(32)24(34)26-10-13-35-22-14-21(28-17(2)29-22)30-25-27-15-20(36-25)18-8-6-5-7-9-18;1-25(2,3)33-24(31)27-13-12-26(14-21(27)22(28)29)23(30)32-15-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20;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/h4-9,14-15,19H,1,10-13,16H2,2-3H3,(H,26,34)(H,27,28,29,30);4-11,20-21H,12-15H2,1-3H3,(H,28,29);2-6,9-10H,7-8,17H2,1H3,(H,18,19,20,21)/t19-;21-;/m00./s1.

What are the key properties of N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;(2S)-4-(9H-fluoren-9-ylmethoxycarbonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;(2S)-4-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-1-prop-2-enoylpiperazine-2-carboxamide?

N-[6-(2-aminoethoxy)-2-methylpyrimidin-4-yl]-5-phenyl-1,3-thiazol-2-amine;(2S)-4-(9H-fluoren-9-ylmethoxycarbonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;(2S)-4-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-1-prop-2-enoylpiperazine-2-carboxamide has a molecular weight of 1287.54 g/mol, XLogP of 9.41, 18 rotatable bonds, 5 hydrogen bond donors, and 21 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;(2S)-4-(9H-fluoren-9-ylmethoxycarbonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;(2S)-4-methyl-N-[2-[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethyl]-1-prop-2-enoylpiperazine-2-carboxamide is sourced from PubChem (CID 167629718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).