4-[2-[[1-(4-morpholin-4-ylcyclohexyl)-3-(3-propan-2-yloxypropoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile

C35H46N10O4 — CID 166761589

About 4-[2-[[1-(4-morpholin-4-ylcyclohexyl)-3-(3-propan-2-yloxypropoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile

4-[2-[[1-(4-morpholin-4-ylcyclohexyl)-3-(3-propan-2-yloxypropoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile (PubChem CID 166761589) has the molecular formula C35H46N10O4 and a molecular weight of 670.82 g/mol. Its IUPAC name is 4-[2-[[1-(4-morpholin-4-ylcyclohexyl)-3-(3-propan-2-yloxypropoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile.

Molecular Properties

• Compound Name: 4-[2-[[1-(4-morpholin-4-ylcyclohexyl)-3-(3-propan-2-yloxypropoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile
• PubChem CID: 166761589
• Molecular Formula: C35H46N10O4
• Molecular Weight: 670.82 g/mol
• Exact Mass: 670.37
• IUPAC Name: 4-[2-[[1-(4-morpholin-4-ylcyclohexyl)-3-(3-propan-2-yloxypropoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile
• SMILES: CC(C)OCCCOc1nn(C2CCC(N3CCOCC3)CC2)cc1Nc1ncc(-c2ccc(C#N)c(O[C@@H](C)Cn3cncn3)c2)cn1
• InChI: InChI=1S/C35H46N10O4/c1-25(2)47-13-4-14-48-34-32(22-45(42-34)31-9-7-30(8-10-31)43-11-15-46-16-12-43)41-35-38-19-29(20-39-35)27-5-6-28(18-36)33(17-27)49-26(3)21-44-24-37-23-40-44/h5-6,17,19-20,22-26,30-31H,4,7-16,21H2,1-3H3,(H,38,39,41)/t26-,30?,31?/m0/s1
• InChIKey: UDFMQLOCNRPJHA-CSIYFNBESA-N
• XLogP: 5.02
• TPSA: 150.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	670.82
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[2-[[1-(4-morpholin-4-ylcyclohexyl)-3-(3-propan-2-yloxypropoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile (CID 166761589) is 4-[2-[[1-(4-morpholin-4-ylcyclohexyl)-3-(3-propan-2-yloxypropoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile.

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

The canonical SMILES for 4-[2-[[1-(4-morpholin-4-ylcyclohexyl)-3-(3-propan-2-yloxypropoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile is CC(C)OCCCOc1nn(C2CCC(N3CCOCC3)CC2)cc1Nc1ncc(-c2ccc(C#N)c(O[C@@H](C)Cn3cncn3)c2)cn1.

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

The InChIKey is UDFMQLOCNRPJHA-CSIYFNBESA-N. The full InChI is InChI=1S/C35H46N10O4/c1-25(2)47-13-4-14-48-34-32(22-45(42-34)31-9-7-30(8-10-31)43-11-15-46-16-12-43)41-35-38-19-29(20-39-35)27-5-6-28(18-36)33(17-27)49-26(3)21-44-24-37-23-40-44/h5-6,17,19-20,22-26,30-31H,4,7-16,21H2,1-3H3,(H,38,39,41)/t26-,30?,31?/m0/s1.

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

4-[2-[[1-(4-morpholin-4-ylcyclohexyl)-3-(3-propan-2-yloxypropoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile has a molecular weight of 670.82 g/mol, XLogP of 5.02, 15 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[1-(4-morpholin-4-ylcyclohexyl)-3-(3-propan-2-yloxypropoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]oxybenzonitrile is sourced from PubChem (CID 166761589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).