4-[2-[[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(oxan-4-ylmethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile

C37H48N10O4 — CID 146446025

About 4-[2-[[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(oxan-4-ylmethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile

4-[2-[[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(oxan-4-ylmethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile (PubChem CID 146446025) has the molecular formula C37H48N10O4 and a molecular weight of 696.86 g/mol. Its IUPAC name is 4-[2-[[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(oxan-4-ylmethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-[[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(oxan-4-ylmethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile
• PubChem CID: 146446025
• Molecular Formula: C37H48N10O4
• Molecular Weight: 696.86 g/mol
• Exact Mass: 696.39
• IUPAC Name: 4-[2-[[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(oxan-4-ylmethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile
• SMILES: CC(Cn1cncn1)Oc1cc(-c2cnc(Nc3cn(C4CCC(N5C[C@@H](C)O[C@@H](C)C5)CC4)nc3OCC3CCOCC3)nc2)ccc1C#N
• InChI: InChI=1S/C37H48N10O4/c1-25-18-45(19-26(2)50-25)32-6-8-33(9-7-32)47-21-34(36(44-47)49-22-28-10-12-48-13-11-28)43-37-40-16-31(17-41-37)29-4-5-30(15-38)35(14-29)51-27(3)20-46-24-39-23-42-46/h4-5,14,16-17,21,23-28,32-33H,6-13,18-20,22H2,1-3H3,(H,40,41,43)/t25-,26+,27?,32?,33?
• InChIKey: UIRZHURWBHBXEL-WMMVIGSISA-N
• XLogP: 5.41
• TPSA: 150.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	696.86
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(oxan-4-ylmethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile?

The IUPAC name of 4-[2-[[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(oxan-4-ylmethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile (CID 146446025) is 4-[2-[[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(oxan-4-ylmethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile.

What is the SMILES notation for 4-[2-[[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(oxan-4-ylmethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile?

The canonical SMILES for 4-[2-[[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(oxan-4-ylmethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile is CC(Cn1cncn1)Oc1cc(-c2cnc(Nc3cn(C4CCC(N5C[C@@H](C)O[C@@H](C)C5)CC4)nc3OCC3CCOCC3)nc2)ccc1C#N.

What is the InChIKey of 4-[2-[[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(oxan-4-ylmethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile?

The InChIKey is UIRZHURWBHBXEL-WMMVIGSISA-N. The full InChI is InChI=1S/C37H48N10O4/c1-25-18-45(19-26(2)50-25)32-6-8-33(9-7-32)47-21-34(36(44-47)49-22-28-10-12-48-13-11-28)43-37-40-16-31(17-41-37)29-4-5-30(15-38)35(14-29)51-27(3)20-46-24-39-23-42-46/h4-5,14,16-17,21,23-28,32-33H,6-13,18-20,22H2,1-3H3,(H,40,41,43)/t25-,26+,27?,32?,33?.

What are the key properties of 4-[2-[[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(oxan-4-ylmethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile?

4-[2-[[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(oxan-4-ylmethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile has a molecular weight of 696.86 g/mol, XLogP of 5.41, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(oxan-4-ylmethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(1,2,4-triazol-1-yl)propan-2-yloxy]benzonitrile is sourced from PubChem (CID 146446025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).