2-[3-(6-azaspiro[2.5]octan-6-yl)-1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile

C20H25ClN8 — CID 176723646

About 2-[3-(6-azaspiro[2.5]octan-6-yl)-1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile

2-[3-(6-azaspiro[2.5]octan-6-yl)-1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile (PubChem CID 176723646) has the molecular formula C20H25ClN8 and a molecular weight of 412.93 g/mol. Its IUPAC name is 2-[3-(6-azaspiro[2.5]octan-6-yl)-1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[3-(6-azaspiro[2.5]octan-6-yl)-1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 176723646
• Molecular Formula: C20H25ClN8
• Molecular Weight: 412.93 g/mol
• Exact Mass: 412.19
• IUPAC Name: 2-[3-(6-azaspiro[2.5]octan-6-yl)-1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
• SMILES: Cn1cc(Nc2ncc(Cl)c(N3CC(CC#N)(N4CCC5(CC4)CC5)C3)n2)cn1
• InChI: InChI=1S/C20H25ClN8/c1-27-12-15(10-24-27)25-18-23-11-16(21)17(26-18)28-13-20(14-28,4-7-22)29-8-5-19(2-3-19)6-9-29/h10-12H,2-6,8-9,13-14H2,1H3,(H,23,25,26)
• InChIKey: HDCIOGYYVDUDQA-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 85.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.93
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-azaspiro[2.5]octan-6-yl)-1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?

The IUPAC name of 2-[3-(6-azaspiro[2.5]octan-6-yl)-1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile (CID 176723646) is 2-[3-(6-azaspiro[2.5]octan-6-yl)-1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile.

What is the SMILES notation for 2-[3-(6-azaspiro[2.5]octan-6-yl)-1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?

The canonical SMILES for 2-[3-(6-azaspiro[2.5]octan-6-yl)-1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile is Cn1cc(Nc2ncc(Cl)c(N3CC(CC#N)(N4CCC5(CC4)CC5)C3)n2)cn1.

What is the InChIKey of 2-[3-(6-azaspiro[2.5]octan-6-yl)-1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?

The InChIKey is HDCIOGYYVDUDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN8/c1-27-12-15(10-24-27)25-18-23-11-16(21)17(26-18)28-13-20(14-28,4-7-22)29-8-5-19(2-3-19)6-9-29/h10-12H,2-6,8-9,13-14H2,1H3,(H,23,25,26).

What are the key properties of 2-[3-(6-azaspiro[2.5]octan-6-yl)-1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?

2-[3-(6-azaspiro[2.5]octan-6-yl)-1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile has a molecular weight of 412.93 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(6-azaspiro[2.5]octan-6-yl)-1-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 176723646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).