tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]carbamate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-2-[methyl(prop-2-enoyl)amino]-N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]propanamide;3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propan-1-amine

C91H116ClN25O10S4 — CID 167671710

About tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]carbamate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-2-[methyl(prop-2-enoyl)amino]-N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]propanamide;3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propan-1-amine

tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]carbamate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-2-[methyl(prop-2-enoyl)amino]-N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]propanamide;3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propan-1-amine (PubChem CID 167671710) has the molecular formula C91H116ClN25O10S4 and a molecular weight of 1883.81 g/mol. Its IUPAC name is tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]carbamate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-2-[methyl(prop-2-enoyl)amino]-N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]propanamide;3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propan-1-amine.

Molecular Properties

• Compound Name: tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]carbamate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-2-[methyl(prop-2-enoyl)amino]-N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]propanamide;3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propan-1-amine
• PubChem CID: 167671710
• Molecular Formula: C91H116ClN25O10S4
• Molecular Weight: 1883.81 g/mol
• Exact Mass: 1881.79
• IUPAC Name: tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]carbamate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-2-[methyl(prop-2-enoyl)amino]-N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]propanamide;3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propan-1-amine
• SMILES: C=CC(=O)N(C)[C@@H](C)C(=O)NCCNc1cc(Nc2ncc(-c3ccncc3)s2)nc(C)n1.CC(C)(C)OC(=O)NCCN.C[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C.Cc1nc(CCCN)cc(Cc2ncc(-c3ccncc3)s2)n1.Cc1nc(CCCNC(=O)OC(C)(C)C)cc(Cc2ncc(-c3ccncc3)s2)n1.Cc1nc(Cl)cc(Cc2ncc(-c3ccncc3)s2)n1
• InChI: InChI=1S/C22H26N8O2S.C22H27N5O2S.C17H19N5S.C14H11ClN4S.C9H17NO4.C7H16N2O2/c1-5-20(31)30(4)14(2)21(32)25-11-10-24-18-12-19(28-15(3)27-18)29-22-26-13-17(33-22)16-6-8-23-9-7-16;1-15-26-17(6-5-9-24-21(28)29-22(2,3)4)12-18(27-15)13-20-25-14-19(30-20)16-7-10-23-11-8-16;1-12-21-14(3-2-6-18)9-15(22-12)10-17-20-11-16(23-17)13-4-7-19-8-5-13;1-9-18-11(6-13(15)19-9)7-14-17-8-12(20-14)10-2-4-16-5-3-10;1-6(7(11)12)10(5)8(13)14-9(2,3)4;1-7(2,3)11-6(10)9-5-4-8/h5-9,12-14H,1,10-11H2,2-4H3,(H,25,32)(H2,24,26,27,28,29);7-8,10-12,14H,5-6,9,13H2,1-4H3,(H,24,28);4-5,7-9,11H,2-3,6,10,18H2,1H3;2-6,8H,7H2,1H3;6H,1-5H3,(H,11,12);4-5,8H2,1-3H3,(H,9,10)/t14-;;;;6-;/m0...0./s1
• InChIKey: UFDSYCCNKFKJEL-HIGUYMKFSA-N
• XLogP: 15.09
• TPSA: 475.25 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 33
• Rotatable Bonds: 30
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1883.81
LogP ≤ 5	15.09
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]carbamate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-2-[methyl(prop-2-enoyl)amino]-N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]propanamide;3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propan-1-amine?

The IUPAC name of tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]carbamate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-2-[methyl(prop-2-enoyl)amino]-N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]propanamide;3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propan-1-amine (CID 167671710) is tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]carbamate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-2-[methyl(prop-2-enoyl)amino]-N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]propanamide;3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propan-1-amine.

What is the SMILES notation for tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]carbamate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-2-[methyl(prop-2-enoyl)amino]-N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]propanamide;3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propan-1-amine?

The canonical SMILES for tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]carbamate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-2-[methyl(prop-2-enoyl)amino]-N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]propanamide;3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propan-1-amine is C=CC(=O)N(C)[C@@H](C)C(=O)NCCNc1cc(Nc2ncc(-c3ccncc3)s2)nc(C)n1.CC(C)(C)OC(=O)NCCN.C[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C.Cc1nc(CCCN)cc(Cc2ncc(-c3ccncc3)s2)n1.Cc1nc(CCCNC(=O)OC(C)(C)C)cc(Cc2ncc(-c3ccncc3)s2)n1.Cc1nc(Cl)cc(Cc2ncc(-c3ccncc3)s2)n1.

What is the InChIKey of tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]carbamate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-2-[methyl(prop-2-enoyl)amino]-N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]propanamide;3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propan-1-amine?

The InChIKey is UFDSYCCNKFKJEL-HIGUYMKFSA-N. The full InChI is InChI=1S/C22H26N8O2S.C22H27N5O2S.C17H19N5S.C14H11ClN4S.C9H17NO4.C7H16N2O2/c1-5-20(31)30(4)14(2)21(32)25-11-10-24-18-12-19(28-15(3)27-18)29-22-26-13-17(33-22)16-6-8-23-9-7-16;1-15-26-17(6-5-9-24-21(28)29-22(2,3)4)12-18(27-15)13-20-25-14-19(30-20)16-7-10-23-11-8-16;1-12-21-14(3-2-6-18)9-15(22-12)10-17-20-11-16(23-17)13-4-7-19-8-5-13;1-9-18-11(6-13(15)19-9)7-14-17-8-12(20-14)10-2-4-16-5-3-10;1-6(7(11)12)10(5)8(13)14-9(2,3)4;1-7(2,3)11-6(10)9-5-4-8/h5-9,12-14H,1,10-11H2,2-4H3,(H,25,32)(H2,24,26,27,28,29);7-8,10-12,14H,5-6,9,13H2,1-4H3,(H,24,28);4-5,7-9,11H,2-3,6,10,18H2,1H3;2-6,8H,7H2,1H3;6H,1-5H3,(H,11,12);4-5,8H2,1-3H3,(H,9,10)/t14-;;;;6-;/m0...0./s1.

What are the key properties of tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]carbamate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-2-[methyl(prop-2-enoyl)amino]-N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]propanamide;3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propan-1-amine?

tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]carbamate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-2-[methyl(prop-2-enoyl)amino]-N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]propanamide;3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propan-1-amine has a molecular weight of 1883.81 g/mol, XLogP of 15.09, 30 rotatable bonds, 8 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propyl]carbamate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;(2S)-2-[methyl(prop-2-enoyl)amino]-N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]ethyl]propanamide;3-[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]propan-1-amine is sourced from PubChem (CID 167671710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).