4-[2-[[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(3-methoxypropoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile;hydrochloride

C34H46ClN11O4 — CID 146446626

About 4-[2-[[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(3-methoxypropoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile;hydrochloride

4-[2-[[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(3-methoxypropoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile;hydrochloride (PubChem CID 146446626) has the molecular formula C34H46ClN11O4 and a molecular weight of 708.27 g/mol. Its IUPAC name is 4-[2-[[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(3-methoxypropoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile;hydrochloride.

Molecular Properties

• Compound Name: 4-[2-[[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(3-methoxypropoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile;hydrochloride
• PubChem CID: 146446626
• Molecular Formula: C34H46ClN11O4
• Molecular Weight: 708.27 g/mol
• Exact Mass: 707.34
• IUPAC Name: 4-[2-[[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(3-methoxypropoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile;hydrochloride
• SMILES: COCCCOc1nn(C2CCC(N3C[C@@H](C)O[C@@H](C)C3)CC2)cc1Nc1ncc(-c2ccc(C#N)c(OC(C)Cn3cnnn3)c2)cn1.Cl
• InChI: InChI=1S/C34H45N11O4.ClH/c1-23-18-43(19-24(2)48-23)29-8-10-30(11-9-29)45-21-31(33(40-45)47-13-5-12-46-4)39-34-36-16-28(17-37-34)26-6-7-27(15-35)32(14-26)49-25(3)20-44-22-38-41-42-44;/h6-7,14,16-17,21-25,29-30H,5,8-13,18-20H2,1-4H3,(H,36,37,39);1H/t23-,24+,25?,29?,30?
• InChIKey: CBHUOZGNEXWBIS-OBUDWORMSA-N
• XLogP: 4.84
• TPSA: 163.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.27
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(3-methoxypropoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile;hydrochloride?

The IUPAC name of 4-[2-[[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(3-methoxypropoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile;hydrochloride (CID 146446626) is 4-[2-[[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(3-methoxypropoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile;hydrochloride.

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

The canonical SMILES for 4-[2-[[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(3-methoxypropoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile;hydrochloride is COCCCOc1nn(C2CCC(N3C[C@@H](C)O[C@@H](C)C3)CC2)cc1Nc1ncc(-c2ccc(C#N)c(OC(C)Cn3cnnn3)c2)cn1.Cl.

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

The InChIKey is CBHUOZGNEXWBIS-OBUDWORMSA-N. The full InChI is InChI=1S/C34H45N11O4.ClH/c1-23-18-43(19-24(2)48-23)29-8-10-30(11-9-29)45-21-31(33(40-45)47-13-5-12-46-4)39-34-36-16-28(17-37-34)26-6-7-27(15-35)32(14-26)49-25(3)20-44-22-38-41-42-44;/h6-7,14,16-17,21-25,29-30H,5,8-13,18-20H2,1-4H3,(H,36,37,39);1H/t23-,24+,25?,29?,30?;.

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

4-[2-[[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(3-methoxypropoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile;hydrochloride has a molecular weight of 708.27 g/mol, XLogP of 4.84, 14 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-(3-methoxypropoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile;hydrochloride is sourced from PubChem (CID 146446626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).