tert-butyl 4-[2-[3-methyl-5-[2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate

C29H37N7O4S — CID 71074837

About tert-butyl 4-[2-[3-methyl-5-[2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate

tert-butyl 4-[2-[3-methyl-5-[2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 71074837) has the molecular formula C29H37N7O4S and a molecular weight of 579.73 g/mol. Its IUPAC name is tert-butyl 4-[2-[3-methyl-5-[2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[3-methyl-5-[2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
• PubChem CID: 71074837
• Molecular Formula: C29H37N7O4S
• Molecular Weight: 579.73 g/mol
• Exact Mass: 579.26
• IUPAC Name: tert-butyl 4-[2-[3-methyl-5-[2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
• SMILES: Cc1cc(Nc2nccc(OC3CCN(C(=O)OC(C)(C)C)CC3)n2)cc(-c2cnc(N3CCCNC(=O)C3)s2)c1
• InChI: InChI=1S/C29H37N7O4S/c1-19-14-20(23-17-32-27(41-23)36-11-5-9-30-24(37)18-36)16-21(15-19)33-26-31-10-6-25(34-26)39-22-7-12-35(13-8-22)28(38)40-29(2,3)4/h6,10,14-17,22H,5,7-9,11-13,18H2,1-4H3,(H,30,37)(H,31,33,34)
• InChIKey: BSBZQYKPVUOMPR-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 121.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.73
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[3-methyl-5-[2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[3-methyl-5-[2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 71074837) is tert-butyl 4-[2-[3-methyl-5-[2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[3-methyl-5-[2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[3-methyl-5-[2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate is Cc1cc(Nc2nccc(OC3CCN(C(=O)OC(C)(C)C)CC3)n2)cc(-c2cnc(N3CCCNC(=O)C3)s2)c1.

What is the InChIKey of tert-butyl 4-[2-[3-methyl-5-[2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?

The InChIKey is BSBZQYKPVUOMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O4S/c1-19-14-20(23-17-32-27(41-23)36-11-5-9-30-24(37)18-36)16-21(15-19)33-26-31-10-6-25(34-26)39-22-7-12-35(13-8-22)28(38)40-29(2,3)4/h6,10,14-17,22H,5,7-9,11-13,18H2,1-4H3,(H,30,37)(H,31,33,34).

What are the key properties of tert-butyl 4-[2-[3-methyl-5-[2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate?

tert-butyl 4-[2-[3-methyl-5-[2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 579.73 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[3-methyl-5-[2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 71074837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).