cis-(1R,2R)-2-[[2-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-5-methylpyrimidin-4-yl]amino]cyclohexane-1-carbonitrile;hydrochloride

C21H27BClN5O2 — CID 170626260

About cis-(1R,2R)-2-[[2-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-5-methylpyrimidin-4-yl]amino]cyclohexane-1-carbonitrile;hydrochloride

cis-(1R,2R)-2-[[2-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-5-methylpyrimidin-4-yl]amino]cyclohexane-1-carbonitrile;hydrochloride (PubChem CID 170626260) has the molecular formula C21H27BClN5O2 and a molecular weight of 427.75 g/mol. Its IUPAC name is cis-(1R,2R)-2-[[2-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-5-methylpyrimidin-4-yl]amino]cyclohexane-1-carbonitrile;hydrochloride.

Molecular Properties

• Compound Name: cis-(1R,2R)-2-[[2-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-5-methylpyrimidin-4-yl]amino]cyclohexane-1-carbonitrile;hydrochloride
• PubChem CID: 170626260
• Molecular Formula: C21H27BClN5O2
• Molecular Weight: 427.75 g/mol
• Exact Mass: 427.19
• IUPAC Name: cis-(1R,2R)-2-[[2-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-5-methylpyrimidin-4-yl]amino]cyclohexane-1-carbonitrile;hydrochloride
• SMILES: Cc1cnc(Nc2ccc3c(c2)C(C)(C)OB3O)nc1N[C@@H]1CCCC[C@H]1C#N.Cl
• InChI: InChI=1S/C21H26BN5O2.ClH/c1-13-12-24-20(27-19(13)26-18-7-5-4-6-14(18)11-23)25-15-8-9-17-16(10-15)21(2,3)29-22(17)28;/h8-10,12,14,18,28H,4-7H2,1-3H3,(H2,24,25,26,27);1H/t14-,18+;/m0./s1
• InChIKey: VKPQZQOJEOZAOK-QLOBERJESA-N
• XLogP: 3.40
• TPSA: 103.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.75
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-2-[[2-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-5-methylpyrimidin-4-yl]amino]cyclohexane-1-carbonitrile;hydrochloride?

The IUPAC name of cis-(1R,2R)-2-[[2-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-5-methylpyrimidin-4-yl]amino]cyclohexane-1-carbonitrile;hydrochloride (CID 170626260) is cis-(1R,2R)-2-[[2-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-5-methylpyrimidin-4-yl]amino]cyclohexane-1-carbonitrile;hydrochloride.

What is the SMILES notation for cis-(1R,2R)-2-[[2-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-5-methylpyrimidin-4-yl]amino]cyclohexane-1-carbonitrile;hydrochloride?

The canonical SMILES for cis-(1R,2R)-2-[[2-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-5-methylpyrimidin-4-yl]amino]cyclohexane-1-carbonitrile;hydrochloride is Cc1cnc(Nc2ccc3c(c2)C(C)(C)OB3O)nc1N[C@@H]1CCCC[C@H]1C#N.Cl.

What is the InChIKey of cis-(1R,2R)-2-[[2-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-5-methylpyrimidin-4-yl]amino]cyclohexane-1-carbonitrile;hydrochloride?

The InChIKey is VKPQZQOJEOZAOK-QLOBERJESA-N. The full InChI is InChI=1S/C21H26BN5O2.ClH/c1-13-12-24-20(27-19(13)26-18-7-5-4-6-14(18)11-23)25-15-8-9-17-16(10-15)21(2,3)29-22(17)28;/h8-10,12,14,18,28H,4-7H2,1-3H3,(H2,24,25,26,27);1H/t14-,18+;/m0./s1.

What are the key properties of cis-(1R,2R)-2-[[2-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-5-methylpyrimidin-4-yl]amino]cyclohexane-1-carbonitrile;hydrochloride?

cis-(1R,2R)-2-[[2-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-5-methylpyrimidin-4-yl]amino]cyclohexane-1-carbonitrile;hydrochloride has a molecular weight of 427.75 g/mol, XLogP of 3.40, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,2R)-2-[[2-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-5-methylpyrimidin-4-yl]amino]cyclohexane-1-carbonitrile;hydrochloride is sourced from PubChem (CID 170626260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).