tert-butyl 4-[5-(azetidin-1-yl)-2-[1-[5-chloro-2-(propan-2-yloxycarbonylamino)benzoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate

C34H45ClN8O5 — CID 123138055

About tert-butyl 4-[5-(azetidin-1-yl)-2-[1-[5-chloro-2-(propan-2-yloxycarbonylamino)benzoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate

tert-butyl 4-[5-(azetidin-1-yl)-2-[1-[5-chloro-2-(propan-2-yloxycarbonylamino)benzoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate (PubChem CID 123138055) has the molecular formula C34H45ClN8O5 and a molecular weight of 681.24 g/mol. Its IUPAC name is tert-butyl 4-[5-(azetidin-1-yl)-2-[1-[5-chloro-2-(propan-2-yloxycarbonylamino)benzoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-(azetidin-1-yl)-2-[1-[5-chloro-2-(propan-2-yloxycarbonylamino)benzoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate
• PubChem CID: 123138055
• Molecular Formula: C34H45ClN8O5
• Molecular Weight: 681.24 g/mol
• Exact Mass: 680.32
• IUPAC Name: tert-butyl 4-[5-(azetidin-1-yl)-2-[1-[5-chloro-2-(propan-2-yloxycarbonylamino)benzoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate
• SMILES: CC(C)OC(=O)Nc1ccc(Cl)cc1C(=O)N1CCCCC1c1cc2nc(N3CCC3)cc(N3CCN(C(=O)OC(C)(C)C)CC3)n2n1
• InChI: InChI=1S/C34H45ClN8O5/c1-22(2)47-32(45)36-25-11-10-23(35)19-24(25)31(44)42-14-7-6-9-27(42)26-20-29-37-28(39-12-8-13-39)21-30(43(29)38-26)40-15-17-41(18-16-40)33(46)48-34(3,4)5/h10-11,19-22,27H,6-9,12-18H2,1-5H3,(H,36,45)
• InChIKey: BBQRPHGCULGCSQ-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 124.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.24
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(azetidin-1-yl)-2-[1-[5-chloro-2-(propan-2-yloxycarbonylamino)benzoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-(azetidin-1-yl)-2-[1-[5-chloro-2-(propan-2-yloxycarbonylamino)benzoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate (CID 123138055) is tert-butyl 4-[5-(azetidin-1-yl)-2-[1-[5-chloro-2-(propan-2-yloxycarbonylamino)benzoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-(azetidin-1-yl)-2-[1-[5-chloro-2-(propan-2-yloxycarbonylamino)benzoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-(azetidin-1-yl)-2-[1-[5-chloro-2-(propan-2-yloxycarbonylamino)benzoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate is CC(C)OC(=O)Nc1ccc(Cl)cc1C(=O)N1CCCCC1c1cc2nc(N3CCC3)cc(N3CCN(C(=O)OC(C)(C)C)CC3)n2n1.

What is the InChIKey of tert-butyl 4-[5-(azetidin-1-yl)-2-[1-[5-chloro-2-(propan-2-yloxycarbonylamino)benzoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate?

The InChIKey is BBQRPHGCULGCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45ClN8O5/c1-22(2)47-32(45)36-25-11-10-23(35)19-24(25)31(44)42-14-7-6-9-27(42)26-20-29-37-28(39-12-8-13-39)21-30(43(29)38-26)40-15-17-41(18-16-40)33(46)48-34(3,4)5/h10-11,19-22,27H,6-9,12-18H2,1-5H3,(H,36,45).

What are the key properties of tert-butyl 4-[5-(azetidin-1-yl)-2-[1-[5-chloro-2-(propan-2-yloxycarbonylamino)benzoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate?

tert-butyl 4-[5-(azetidin-1-yl)-2-[1-[5-chloro-2-(propan-2-yloxycarbonylamino)benzoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate has a molecular weight of 681.24 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-(azetidin-1-yl)-2-[1-[5-chloro-2-(propan-2-yloxycarbonylamino)benzoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate is sourced from PubChem (CID 123138055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).