3-[5-[(2S)-1-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]azetidin-2-yl]-1,2-oxazol-3-yl]pyridine-2-carbonitrile

C23H23N9O — CID 69241337

About 3-[5-[(2S)-1-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]azetidin-2-yl]-1,2-oxazol-3-yl]pyridine-2-carbonitrile

3-[5-[(2S)-1-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]azetidin-2-yl]-1,2-oxazol-3-yl]pyridine-2-carbonitrile (PubChem CID 69241337) has the molecular formula C23H23N9O and a molecular weight of 441.50 g/mol. Its IUPAC name is 3-[5-[(2S)-1-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]azetidin-2-yl]-1,2-oxazol-3-yl]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 3-[5-[(2S)-1-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]azetidin-2-yl]-1,2-oxazol-3-yl]pyridine-2-carbonitrile
• PubChem CID: 69241337
• Molecular Formula: C23H23N9O
• Molecular Weight: 441.50 g/mol
• Exact Mass: 441.20
• IUPAC Name: 3-[5-[(2S)-1-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]azetidin-2-yl]-1,2-oxazol-3-yl]pyridine-2-carbonitrile
• SMILES: CC(C)(C)c1cc(Nc2ccnc(N3CC[C@H]3c3cc(-c4cccnc4C#N)no3)n2)n[nH]1
• InChI: InChI=1S/C23H23N9O/c1-23(2,3)19-12-21(30-29-19)27-20-6-9-26-22(28-20)32-10-7-17(32)18-11-15(31-33-18)14-5-4-8-25-16(14)13-24/h4-6,8-9,11-12,17H,7,10H2,1-3H3,(H2,26,27,28,29,30)/t17-/m0/s1
• InChIKey: ADHHTESZCDOPDZ-KRWDZBQOSA-N
• XLogP: 4.11
• TPSA: 132.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.50
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2S)-1-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]azetidin-2-yl]-1,2-oxazol-3-yl]pyridine-2-carbonitrile?

The IUPAC name of 3-[5-[(2S)-1-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]azetidin-2-yl]-1,2-oxazol-3-yl]pyridine-2-carbonitrile (CID 69241337) is 3-[5-[(2S)-1-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]azetidin-2-yl]-1,2-oxazol-3-yl]pyridine-2-carbonitrile.

What is the SMILES notation for 3-[5-[(2S)-1-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]azetidin-2-yl]-1,2-oxazol-3-yl]pyridine-2-carbonitrile?

The canonical SMILES for 3-[5-[(2S)-1-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]azetidin-2-yl]-1,2-oxazol-3-yl]pyridine-2-carbonitrile is CC(C)(C)c1cc(Nc2ccnc(N3CC[C@H]3c3cc(-c4cccnc4C#N)no3)n2)n[nH]1.

What is the InChIKey of 3-[5-[(2S)-1-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]azetidin-2-yl]-1,2-oxazol-3-yl]pyridine-2-carbonitrile?

The InChIKey is ADHHTESZCDOPDZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H23N9O/c1-23(2,3)19-12-21(30-29-19)27-20-6-9-26-22(28-20)32-10-7-17(32)18-11-15(31-33-18)14-5-4-8-25-16(14)13-24/h4-6,8-9,11-12,17H,7,10H2,1-3H3,(H2,26,27,28,29,30)/t17-/m0/s1.

What are the key properties of 3-[5-[(2S)-1-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]azetidin-2-yl]-1,2-oxazol-3-yl]pyridine-2-carbonitrile?

3-[5-[(2S)-1-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]azetidin-2-yl]-1,2-oxazol-3-yl]pyridine-2-carbonitrile has a molecular weight of 441.50 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(2S)-1-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]azetidin-2-yl]-1,2-oxazol-3-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 69241337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).