tert-butyl 4-aminobutanoate;tert-butyl N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole

C43H54ClN11O4S2 — CID 167609593

About tert-butyl 4-aminobutanoate;tert-butyl N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole

tert-butyl 4-aminobutanoate;tert-butyl N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole (PubChem CID 167609593) has the molecular formula C43H54ClN11O4S2 and a molecular weight of 888.56 g/mol. Its IUPAC name is tert-butyl 4-aminobutanoate;tert-butyl N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole.

Molecular Properties

• Compound Name: tert-butyl 4-aminobutanoate;tert-butyl N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole
• PubChem CID: 167609593
• Molecular Formula: C43H54ClN11O4S2
• Molecular Weight: 888.56 g/mol
• Exact Mass: 887.35
• IUPAC Name: tert-butyl 4-aminobutanoate;tert-butyl N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole
• SMILES: CC(C)(C)OC(=O)CCCN.Cc1nc(Cc2ncc(-c3ccncc3)s2)cc(NCCNC(=O)OC(C)(C)C)n1.Cc1nc(Cl)cc(Cc2ncc(-c3ccncc3)s2)n1
• InChI: InChI=1S/C21H26N6O2S.C14H11ClN4S.C8H17NO2/c1-14-26-16(12-19-25-13-17(30-19)15-5-7-22-8-6-15)11-18(27-14)23-9-10-24-20(28)29-21(2,3)4;1-9-18-11(6-13(15)19-9)7-14-17-8-12(20-14)10-2-4-16-5-3-10;1-8(2,3)11-7(10)5-4-6-9/h5-8,11,13H,9-10,12H2,1-4H3,(H,24,28)(H,23,26,27);2-6,8H,7H2,1H3;4-6,9H2,1-3H3
• InChIKey: KVWFRZZVYGTLPB-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 205.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.56
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-aminobutanoate;tert-butyl N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole?

The IUPAC name of tert-butyl 4-aminobutanoate;tert-butyl N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole (CID 167609593) is tert-butyl 4-aminobutanoate;tert-butyl N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole.

What is the SMILES notation for tert-butyl 4-aminobutanoate;tert-butyl N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole?

The canonical SMILES for tert-butyl 4-aminobutanoate;tert-butyl N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole is CC(C)(C)OC(=O)CCCN.Cc1nc(Cc2ncc(-c3ccncc3)s2)cc(NCCNC(=O)OC(C)(C)C)n1.Cc1nc(Cl)cc(Cc2ncc(-c3ccncc3)s2)n1.

What is the InChIKey of tert-butyl 4-aminobutanoate;tert-butyl N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole?

The InChIKey is KVWFRZZVYGTLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2S.C14H11ClN4S.C8H17NO2/c1-14-26-16(12-19-25-13-17(30-19)15-5-7-22-8-6-15)11-18(27-14)23-9-10-24-20(28)29-21(2,3)4;1-9-18-11(6-13(15)19-9)7-14-17-8-12(20-14)10-2-4-16-5-3-10;1-8(2,3)11-7(10)5-4-6-9/h5-8,11,13H,9-10,12H2,1-4H3,(H,24,28)(H,23,26,27);2-6,8H,7H2,1H3;4-6,9H2,1-3H3.

What are the key properties of tert-butyl 4-aminobutanoate;tert-butyl N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole?

tert-butyl 4-aminobutanoate;tert-butyl N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole has a molecular weight of 888.56 g/mol, XLogP of 8.45, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-aminobutanoate;tert-butyl N-[2-[[2-methyl-6-[(5-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrimidin-4-yl]amino]ethyl]carbamate;2-[(6-chloro-2-methylpyrimidin-4-yl)methyl]-5-pyridin-4-yl-1,3-thiazole is sourced from PubChem (CID 167609593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).