4-[2-[[1-(4-morpholin-4-ylcyclohexyl)-3-(2-pyridin-2-ylethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile

C35H40N12O3 — CID 146446123

About 4-[2-[[1-(4-morpholin-4-ylcyclohexyl)-3-(2-pyridin-2-ylethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile

4-[2-[[1-(4-morpholin-4-ylcyclohexyl)-3-(2-pyridin-2-ylethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile (PubChem CID 146446123) has the molecular formula C35H40N12O3 and a molecular weight of 676.79 g/mol. Its IUPAC name is 4-[2-[[1-(4-morpholin-4-ylcyclohexyl)-3-(2-pyridin-2-ylethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile.

Molecular Properties

• Compound Name: 4-[2-[[1-(4-morpholin-4-ylcyclohexyl)-3-(2-pyridin-2-ylethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile
• PubChem CID: 146446123
• Molecular Formula: C35H40N12O3
• Molecular Weight: 676.79 g/mol
• Exact Mass: 676.33
• IUPAC Name: 4-[2-[[1-(4-morpholin-4-ylcyclohexyl)-3-(2-pyridin-2-ylethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile
• SMILES: C[C@@H](Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(C4CCC(N5CCOCC5)CC4)nc3OCCc3ccccn3)nc2)ccc1C#N
• InChI: InChI=1S/C35H40N12O3/c1-25(22-46-24-40-43-44-46)50-33-18-26(5-6-27(33)19-36)28-20-38-35(39-21-28)41-32-23-47(42-34(32)49-15-11-29-4-2-3-12-37-29)31-9-7-30(8-10-31)45-13-16-48-17-14-45/h2-6,12,18,20-21,23-25,30-31H,7-11,13-17,22H2,1H3,(H,38,39,41)/t25-,30?,31?/m0/s1
• InChIKey: LUGCOJGRSYBQGF-CWRGGENZSA-N
• XLogP: 4.24
• TPSA: 166.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.79
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1-(4-morpholin-4-ylcyclohexyl)-3-(2-pyridin-2-ylethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile?

The IUPAC name of 4-[2-[[1-(4-morpholin-4-ylcyclohexyl)-3-(2-pyridin-2-ylethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile (CID 146446123) is 4-[2-[[1-(4-morpholin-4-ylcyclohexyl)-3-(2-pyridin-2-ylethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile.

What is the SMILES notation for 4-[2-[[1-(4-morpholin-4-ylcyclohexyl)-3-(2-pyridin-2-ylethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile?

The canonical SMILES for 4-[2-[[1-(4-morpholin-4-ylcyclohexyl)-3-(2-pyridin-2-ylethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile is C[C@@H](Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(C4CCC(N5CCOCC5)CC4)nc3OCCc3ccccn3)nc2)ccc1C#N.

What is the InChIKey of 4-[2-[[1-(4-morpholin-4-ylcyclohexyl)-3-(2-pyridin-2-ylethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile?

The InChIKey is LUGCOJGRSYBQGF-CWRGGENZSA-N. The full InChI is InChI=1S/C35H40N12O3/c1-25(22-46-24-40-43-44-46)50-33-18-26(5-6-27(33)19-36)28-20-38-35(39-21-28)41-32-23-47(42-34(32)49-15-11-29-4-2-3-12-37-29)31-9-7-30(8-10-31)45-13-16-48-17-14-45/h2-6,12,18,20-21,23-25,30-31H,7-11,13-17,22H2,1H3,(H,38,39,41)/t25-,30?,31?/m0/s1.

What are the key properties of 4-[2-[[1-(4-morpholin-4-ylcyclohexyl)-3-(2-pyridin-2-ylethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile?

4-[2-[[1-(4-morpholin-4-ylcyclohexyl)-3-(2-pyridin-2-ylethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile has a molecular weight of 676.79 g/mol, XLogP of 4.24, 13 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[1-(4-morpholin-4-ylcyclohexyl)-3-(2-pyridin-2-ylethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile is sourced from PubChem (CID 146446123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).