tert-butyl 6-[4-(3-pyrimidin-5-yl-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate

C25H34N6O2 — CID 155683310

About tert-butyl 6-[4-(3-pyrimidin-5-yl-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate

tert-butyl 6-[4-(3-pyrimidin-5-yl-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate (PubChem CID 155683310) has the molecular formula C25H34N6O2 and a molecular weight of 450.59 g/mol. Its IUPAC name is tert-butyl 6-[4-(3-pyrimidin-5-yl-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[4-(3-pyrimidin-5-yl-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
• PubChem CID: 155683310
• Molecular Formula: C25H34N6O2
• Molecular Weight: 450.59 g/mol
• Exact Mass: 450.27
• IUPAC Name: tert-butyl 6-[4-(3-pyrimidin-5-yl-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC2(CCC(N3CCN(c4ncccc4-c4cncnc4)CC3)C2)C1
• InChI: InChI=1S/C25H34N6O2/c1-24(2,3)33-23(32)31-16-25(17-31)7-6-20(13-25)29-9-11-30(12-10-29)22-21(5-4-8-28-22)19-14-26-18-27-15-19/h4-5,8,14-15,18,20H,6-7,9-13,16-17H2,1-3H3
• InChIKey: ZWRSUWLCFWGKJI-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 74.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.59
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[4-(3-pyrimidin-5-yl-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?

The IUPAC name of tert-butyl 6-[4-(3-pyrimidin-5-yl-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate (CID 155683310) is tert-butyl 6-[4-(3-pyrimidin-5-yl-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate.

What is the SMILES notation for tert-butyl 6-[4-(3-pyrimidin-5-yl-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?

The canonical SMILES for tert-butyl 6-[4-(3-pyrimidin-5-yl-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CCC(N3CCN(c4ncccc4-c4cncnc4)CC3)C2)C1.

What is the InChIKey of tert-butyl 6-[4-(3-pyrimidin-5-yl-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?

The InChIKey is ZWRSUWLCFWGKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O2/c1-24(2,3)33-23(32)31-16-25(17-31)7-6-20(13-25)29-9-11-30(12-10-29)22-21(5-4-8-28-22)19-14-26-18-27-15-19/h4-5,8,14-15,18,20H,6-7,9-13,16-17H2,1-3H3.

What are the key properties of tert-butyl 6-[4-(3-pyrimidin-5-yl-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate?

tert-butyl 6-[4-(3-pyrimidin-5-yl-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate has a molecular weight of 450.59 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[4-(3-pyrimidin-5-yl-2-pyridinyl)piperazin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 155683310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).