2-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-oxazole-5-carbonitrile

C18H19N9O — CID 118878095

About 2-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-oxazole-5-carbonitrile

2-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-oxazole-5-carbonitrile (PubChem CID 118878095) has the molecular formula C18H19N9O and a molecular weight of 377.41 g/mol. Its IUPAC name is 2-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-oxazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-oxazole-5-carbonitrile
• PubChem CID: 118878095
• Molecular Formula: C18H19N9O
• Molecular Weight: 377.41 g/mol
• Exact Mass: 377.17
• IUPAC Name: 2-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-oxazole-5-carbonitrile
• SMILES: Cn1cc(Nc2nccc(N3C[C@H]4CC[C@@H](C3)N4c3ncc(C#N)o3)n2)cn1
• InChI: InChI=1S/C18H19N9O/c1-25-9-12(7-22-25)23-17-20-5-4-16(24-17)26-10-13-2-3-14(11-26)27(13)18-21-8-15(6-19)28-18/h4-5,7-9,13-14H,2-3,10-11H2,1H3,(H,20,23,24)/t13-,14+
• InChIKey: XJSBQOKCJDKSQL-OKILXGFUSA-N
• XLogP: 1.67
• TPSA: 111.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.41
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-oxazole-5-carbonitrile?

The IUPAC name of 2-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-oxazole-5-carbonitrile (CID 118878095) is 2-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-oxazole-5-carbonitrile.

What is the SMILES notation for 2-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-oxazole-5-carbonitrile?

The canonical SMILES for 2-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-oxazole-5-carbonitrile is Cn1cc(Nc2nccc(N3C[C@H]4CC[C@@H](C3)N4c3ncc(C#N)o3)n2)cn1.

What is the InChIKey of 2-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-oxazole-5-carbonitrile?

The InChIKey is XJSBQOKCJDKSQL-OKILXGFUSA-N. The full InChI is InChI=1S/C18H19N9O/c1-25-9-12(7-22-25)23-17-20-5-4-16(24-17)26-10-13-2-3-14(11-26)27(13)18-21-8-15(6-19)28-18/h4-5,7-9,13-14H,2-3,10-11H2,1H3,(H,20,23,24)/t13-,14+.

What are the key properties of 2-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-oxazole-5-carbonitrile?

2-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-oxazole-5-carbonitrile has a molecular weight of 377.41 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-oxazole-5-carbonitrile is sourced from PubChem (CID 118878095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).