tert-butyl 4-[2-[1-(2-amino-5-chlorobenzoyl)piperidin-2-yl]-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate

C30H39ClN8O3 — CID 123612442

About tert-butyl 4-[2-[1-(2-amino-5-chlorobenzoyl)piperidin-2-yl]-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate

tert-butyl 4-[2-[1-(2-amino-5-chlorobenzoyl)piperidin-2-yl]-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate (PubChem CID 123612442) has the molecular formula C30H39ClN8O3 and a molecular weight of 595.15 g/mol. Its IUPAC name is tert-butyl 4-[2-[1-(2-amino-5-chlorobenzoyl)piperidin-2-yl]-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[1-(2-amino-5-chlorobenzoyl)piperidin-2-yl]-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate
• PubChem CID: 123612442
• Molecular Formula: C30H39ClN8O3
• Molecular Weight: 595.15 g/mol
• Exact Mass: 594.28
• IUPAC Name: tert-butyl 4-[2-[1-(2-amino-5-chlorobenzoyl)piperidin-2-yl]-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2cc(N3CCC3)nc3cc(C4CCCCN4C(=O)c4cc(Cl)ccc4N)nn23)CC1
• InChI: InChI=1S/C30H39ClN8O3/c1-30(2,3)42-29(41)37-15-13-36(14-16-37)27-19-25(35-10-6-11-35)33-26-18-23(34-39(26)27)24-7-4-5-12-38(24)28(40)21-17-20(31)8-9-22(21)32/h8-9,17-19,24H,4-7,10-16,32H2,1-3H3
• InChIKey: PFQZRTRANDWBOK-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 112.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.15
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[2-[1-(2-amino-5-chlorobenzoyl)piperidin-2-yl]-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate (CID 123612442) is tert-butyl 4-[2-[1-(2-amino-5-chlorobenzoyl)piperidin-2-yl]-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[2-[1-(2-amino-5-chlorobenzoyl)piperidin-2-yl]-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(N3CCC3)nc3cc(C4CCCCN4C(=O)c4cc(Cl)ccc4N)nn23)CC1.

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

The InChIKey is PFQZRTRANDWBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39ClN8O3/c1-30(2,3)42-29(41)37-15-13-36(14-16-37)27-19-25(35-10-6-11-35)33-26-18-23(34-39(26)27)24-7-4-5-12-38(24)28(40)21-17-20(31)8-9-22(21)32/h8-9,17-19,24H,4-7,10-16,32H2,1-3H3.

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

tert-butyl 4-[2-[1-(2-amino-5-chlorobenzoyl)piperidin-2-yl]-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate has a molecular weight of 595.15 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[1-(2-amino-5-chlorobenzoyl)piperidin-2-yl]-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate is sourced from PubChem (CID 123612442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).