2-[1-(1,2-oxazole-5-carbonyl)-4-[4-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]piperidin-4-yl]acetonitrile

C27H23N9O3 — CID 58014325

About 2-[1-(1,2-oxazole-5-carbonyl)-4-[4-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]piperidin-4-yl]acetonitrile

2-[1-(1,2-oxazole-5-carbonyl)-4-[4-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]piperidin-4-yl]acetonitrile (PubChem CID 58014325) has the molecular formula C27H23N9O3 and a molecular weight of 521.54 g/mol. Its IUPAC name is 2-[1-(1,2-oxazole-5-carbonyl)-4-[4-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]piperidin-4-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-(1,2-oxazole-5-carbonyl)-4-[4-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]piperidin-4-yl]acetonitrile
• PubChem CID: 58014325
• Molecular Formula: C27H23N9O3
• Molecular Weight: 521.54 g/mol
• Exact Mass: 521.19
• IUPAC Name: 2-[1-(1,2-oxazole-5-carbonyl)-4-[4-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]piperidin-4-yl]acetonitrile
• SMILES: N#CCC1(n2cc(-c3ccnc(Nc4cccc(-c5cnco5)c4)n3)cn2)CCN(C(=O)c2ccno2)CC1
• InChI: InChI=1S/C27H23N9O3/c28-9-6-27(7-12-35(13-8-27)25(37)23-5-11-32-39-23)36-17-20(15-31-36)22-4-10-30-26(34-22)33-21-3-1-2-19(14-21)24-16-29-18-38-24/h1-5,10-11,14-18H,6-8,12-13H2,(H,30,33,34)
• InChIKey: ZPASQTAFVCKBAF-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 151.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.54
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-[1-(1,2-oxazole-5-carbonyl)-4-[4-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]piperidin-4-yl]acetonitrile (CID 58014325) is 2-[1-(1,2-oxazole-5-carbonyl)-4-[4-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]piperidin-4-yl]acetonitrile.

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

The canonical SMILES for 2-[1-(1,2-oxazole-5-carbonyl)-4-[4-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]piperidin-4-yl]acetonitrile is N#CCC1(n2cc(-c3ccnc(Nc4cccc(-c5cnco5)c4)n3)cn2)CCN(C(=O)c2ccno2)CC1.

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

The InChIKey is ZPASQTAFVCKBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N9O3/c28-9-6-27(7-12-35(13-8-27)25(37)23-5-11-32-39-23)36-17-20(15-31-36)22-4-10-30-26(34-22)33-21-3-1-2-19(14-21)24-16-29-18-38-24/h1-5,10-11,14-18H,6-8,12-13H2,(H,30,33,34).

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

2-[1-(1,2-oxazole-5-carbonyl)-4-[4-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]piperidin-4-yl]acetonitrile has a molecular weight of 521.54 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(1,2-oxazole-5-carbonyl)-4-[4-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]piperidin-4-yl]acetonitrile is sourced from PubChem (CID 58014325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).