2-[4-[(5-methyl-1,2-oxazol-3-yl)oxy]-1-[4-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]acetonitrile;2-[4-[(5-methyl-1,2-oxazol-3-yl)oxy]-1-[4-[2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]acetonitrile

C56H53N17O5 — CID 87517874

About 2-[4-[(5-methyl-1,2-oxazol-3-yl)oxy]-1-[4-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]acetonitrile;2-[4-[(5-methyl-1,2-oxazol-3-yl)oxy]-1-[4-[2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]acetonitrile

2-[4-[(5-methyl-1,2-oxazol-3-yl)oxy]-1-[4-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]acetonitrile;2-[4-[(5-methyl-1,2-oxazol-3-yl)oxy]-1-[4-[2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]acetonitrile (PubChem CID 87517874) has the molecular formula C56H53N17O5 and a molecular weight of 1044.15 g/mol. Its IUPAC name is 2-[4-[(5-methyl-1,2-oxazol-3-yl)oxy]-1-[4-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]acetonitrile;2-[4-[(5-methyl-1,2-oxazol-3-yl)oxy]-1-[4-[2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[(5-methyl-1,2-oxazol-3-yl)oxy]-1-[4-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]acetonitrile;2-[4-[(5-methyl-1,2-oxazol-3-yl)oxy]-1-[4-[2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]acetonitrile
• PubChem CID: 87517874
• Molecular Formula: C56H53N17O5
• Molecular Weight: 1044.15 g/mol
• Exact Mass: 1043.44
• IUPAC Name: 2-[4-[(5-methyl-1,2-oxazol-3-yl)oxy]-1-[4-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]acetonitrile;2-[4-[(5-methyl-1,2-oxazol-3-yl)oxy]-1-[4-[2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]acetonitrile
• SMILES: Cc1cc(OC2CCC(CC#N)(n3cc(-c4ccnc(Nc5ccc(-n6cccn6)cc5)n4)cn3)CC2)no1.Cc1cc(OC2CCC(CC#N)(n3cc(-c4ccnc(Nc5cccc(-c6cnco6)c5)n4)cn3)CC2)no1
• InChI: InChI=1S/C28H27N9O2.C28H26N8O3/c1-20-17-26(35-39-20)38-24-7-10-28(11-8-24,12-13-29)37-19-21(18-32-37)25-9-15-30-27(34-25)33-22-3-5-23(6-4-22)36-16-2-14-31-36;1-19-13-26(35-39-19)38-23-5-8-28(9-6-23,10-11-29)36-17-21(15-32-36)24-7-12-31-27(34-24)33-22-4-2-3-20(14-22)25-16-30-18-37-25/h2-6,9,14-19,24H,7-8,10-12H2,1H3,(H,30,33,34);2-4,7,12-18,23H,5-6,8-10H2,1H3,(H,31,33,34)
• InChIKey: LANDQINLTTXWAB-UHFFFAOYSA-N
• XLogP: 10.86
• TPSA: 273.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1044.15
LogP ≤ 5	10.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-methyl-1,2-oxazol-3-yl)oxy]-1-[4-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]acetonitrile;2-[4-[(5-methyl-1,2-oxazol-3-yl)oxy]-1-[4-[2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]acetonitrile?

The IUPAC name of 2-[4-[(5-methyl-1,2-oxazol-3-yl)oxy]-1-[4-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]acetonitrile;2-[4-[(5-methyl-1,2-oxazol-3-yl)oxy]-1-[4-[2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]acetonitrile (CID 87517874) is 2-[4-[(5-methyl-1,2-oxazol-3-yl)oxy]-1-[4-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]acetonitrile;2-[4-[(5-methyl-1,2-oxazol-3-yl)oxy]-1-[4-[2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]acetonitrile.

What is the SMILES notation for 2-[4-[(5-methyl-1,2-oxazol-3-yl)oxy]-1-[4-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]acetonitrile;2-[4-[(5-methyl-1,2-oxazol-3-yl)oxy]-1-[4-[2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]acetonitrile?

The canonical SMILES for 2-[4-[(5-methyl-1,2-oxazol-3-yl)oxy]-1-[4-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]acetonitrile;2-[4-[(5-methyl-1,2-oxazol-3-yl)oxy]-1-[4-[2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]acetonitrile is Cc1cc(OC2CCC(CC#N)(n3cc(-c4ccnc(Nc5ccc(-n6cccn6)cc5)n4)cn3)CC2)no1.Cc1cc(OC2CCC(CC#N)(n3cc(-c4ccnc(Nc5cccc(-c6cnco6)c5)n4)cn3)CC2)no1.

What is the InChIKey of 2-[4-[(5-methyl-1,2-oxazol-3-yl)oxy]-1-[4-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]acetonitrile;2-[4-[(5-methyl-1,2-oxazol-3-yl)oxy]-1-[4-[2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]acetonitrile?

The InChIKey is LANDQINLTTXWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N9O2.C28H26N8O3/c1-20-17-26(35-39-20)38-24-7-10-28(11-8-24,12-13-29)37-19-21(18-32-37)25-9-15-30-27(34-25)33-22-3-5-23(6-4-22)36-16-2-14-31-36;1-19-13-26(35-39-19)38-23-5-8-28(9-6-23,10-11-29)36-17-21(15-32-36)24-7-12-31-27(34-24)33-22-4-2-3-20(14-22)25-16-30-18-37-25/h2-6,9,14-19,24H,7-8,10-12H2,1H3,(H,30,33,34);2-4,7,12-18,23H,5-6,8-10H2,1H3,(H,31,33,34).

What are the key properties of 2-[4-[(5-methyl-1,2-oxazol-3-yl)oxy]-1-[4-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]acetonitrile;2-[4-[(5-methyl-1,2-oxazol-3-yl)oxy]-1-[4-[2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]acetonitrile?

2-[4-[(5-methyl-1,2-oxazol-3-yl)oxy]-1-[4-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]acetonitrile;2-[4-[(5-methyl-1,2-oxazol-3-yl)oxy]-1-[4-[2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]acetonitrile has a molecular weight of 1044.15 g/mol, XLogP of 10.86, 16 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(5-methyl-1,2-oxazol-3-yl)oxy]-1-[4-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]acetonitrile;2-[4-[(5-methyl-1,2-oxazol-3-yl)oxy]-1-[4-[2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]cyclohexyl]acetonitrile is sourced from PubChem (CID 87517874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).