tert-butyl 7-[6-chloro-5-cyano-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate

C22H31ClN6O3 — CID 150326459

About tert-butyl 7-[6-chloro-5-cyano-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate

tert-butyl 7-[6-chloro-5-cyano-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate (PubChem CID 150326459) has the molecular formula C22H31ClN6O3 and a molecular weight of 462.98 g/mol. Its IUPAC name is tert-butyl 7-[6-chloro-5-cyano-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[6-chloro-5-cyano-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate
• PubChem CID: 150326459
• Molecular Formula: C22H31ClN6O3
• Molecular Weight: 462.98 g/mol
• Exact Mass: 462.21
• IUPAC Name: tert-butyl 7-[6-chloro-5-cyano-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate
• SMILES: CN1CCC[C@H]1COc1nc(Cl)c(C#N)c(N2CCC3(CN(C(=O)OC(C)(C)C)C3)C2)n1
• InChI: InChI=1S/C22H31ClN6O3/c1-21(2,3)32-20(30)29-13-22(14-29)7-9-28(12-22)18-16(10-24)17(23)25-19(26-18)31-11-15-6-5-8-27(15)4/h15H,5-9,11-14H2,1-4H3/t15-/m0/s1
• InChIKey: GOTCGUZGDVTXKY-HNNXBMFYSA-N
• XLogP: 2.92
• TPSA: 94.82 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.98
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[6-chloro-5-cyano-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate?

The IUPAC name of tert-butyl 7-[6-chloro-5-cyano-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate (CID 150326459) is tert-butyl 7-[6-chloro-5-cyano-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate.

What is the SMILES notation for tert-butyl 7-[6-chloro-5-cyano-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate?

The canonical SMILES for tert-butyl 7-[6-chloro-5-cyano-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate is CN1CCC[C@H]1COc1nc(Cl)c(C#N)c(N2CCC3(CN(C(=O)OC(C)(C)C)C3)C2)n1.

What is the InChIKey of tert-butyl 7-[6-chloro-5-cyano-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate?

The InChIKey is GOTCGUZGDVTXKY-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H31ClN6O3/c1-21(2,3)32-20(30)29-13-22(14-29)7-9-28(12-22)18-16(10-24)17(23)25-19(26-18)31-11-15-6-5-8-27(15)4/h15H,5-9,11-14H2,1-4H3/t15-/m0/s1.

What are the key properties of tert-butyl 7-[6-chloro-5-cyano-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate?

tert-butyl 7-[6-chloro-5-cyano-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate has a molecular weight of 462.98 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[6-chloro-5-cyano-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 150326459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).