2-[1-cyclopropylsulfonyl-3-[4-[2-[4-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile

C24H22N8O3S — CID 58014413

About 2-[1-cyclopropylsulfonyl-3-[4-[2-[4-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[1-cyclopropylsulfonyl-3-[4-[2-[4-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 58014413) has the molecular formula C24H22N8O3S and a molecular weight of 502.56 g/mol. Its IUPAC name is 2-[1-cyclopropylsulfonyl-3-[4-[2-[4-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-cyclopropylsulfonyl-3-[4-[2-[4-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 58014413
• Molecular Formula: C24H22N8O3S
• Molecular Weight: 502.56 g/mol
• Exact Mass: 502.15
• IUPAC Name: 2-[1-cyclopropylsulfonyl-3-[4-[2-[4-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
• SMILES: N#CCC1(n2cc(-c3ccnc(Nc4ccc(-c5cnco5)cc4)n3)cn2)CN(S(=O)(=O)C2CC2)C1
• InChI: InChI=1S/C24H22N8O3S/c25-9-8-24(14-31(15-24)36(33,34)20-5-6-20)32-13-18(11-28-32)21-7-10-27-23(30-21)29-19-3-1-17(2-4-19)22-12-26-16-35-22/h1-4,7,10-13,16,20H,5-6,8,14-15H2,(H,27,29,30)
• InChIKey: SPESUCYPVJXGTJ-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 142.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.56
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[1-cyclopropylsulfonyl-3-[4-[2-[4-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The IUPAC name of 2-[1-cyclopropylsulfonyl-3-[4-[2-[4-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 58014413) is 2-[1-cyclopropylsulfonyl-3-[4-[2-[4-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile.

What is the SMILES notation for 2-[1-cyclopropylsulfonyl-3-[4-[2-[4-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The canonical SMILES for 2-[1-cyclopropylsulfonyl-3-[4-[2-[4-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is N#CCC1(n2cc(-c3ccnc(Nc4ccc(-c5cnco5)cc4)n3)cn2)CN(S(=O)(=O)C2CC2)C1.

What is the InChIKey of 2-[1-cyclopropylsulfonyl-3-[4-[2-[4-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The InChIKey is SPESUCYPVJXGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N8O3S/c25-9-8-24(14-31(15-24)36(33,34)20-5-6-20)32-13-18(11-28-32)21-7-10-27-23(30-21)29-19-3-1-17(2-4-19)22-12-26-16-35-22/h1-4,7,10-13,16,20H,5-6,8,14-15H2,(H,27,29,30).

What are the key properties of 2-[1-cyclopropylsulfonyl-3-[4-[2-[4-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile?

2-[1-cyclopropylsulfonyl-3-[4-[2-[4-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 502.56 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-cyclopropylsulfonyl-3-[4-[2-[4-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 58014413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).