4-[2-[[3-amino-1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]iminobut-2-en-2-yl]amino]pyrimidin-5-yl]-2-hydroxybenzonitrile

C27H35N7O2 — CID 174077878

About 4-[2-[[3-amino-1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]iminobut-2-en-2-yl]amino]pyrimidin-5-yl]-2-hydroxybenzonitrile

4-[2-[[3-amino-1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]iminobut-2-en-2-yl]amino]pyrimidin-5-yl]-2-hydroxybenzonitrile (PubChem CID 174077878) has the molecular formula C27H35N7O2 and a molecular weight of 489.62 g/mol. Its IUPAC name is 4-[2-[[3-amino-1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]iminobut-2-en-2-yl]amino]pyrimidin-5-yl]-2-hydroxybenzonitrile.

Molecular Properties

• Compound Name: 4-[2-[[3-amino-1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]iminobut-2-en-2-yl]amino]pyrimidin-5-yl]-2-hydroxybenzonitrile
• PubChem CID: 174077878
• Molecular Formula: C27H35N7O2
• Molecular Weight: 489.62 g/mol
• Exact Mass: 489.29
• IUPAC Name: 4-[2-[[3-amino-1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]iminobut-2-en-2-yl]amino]pyrimidin-5-yl]-2-hydroxybenzonitrile
• SMILES: CC(N)=C(/C=N/C1CCC(N2C[C@@H](C)O[C@@H](C)C2)CC1)Nc1ncc(-c2ccc(C#N)c(O)c2)cn1
• InChI: InChI=1S/C27H35N7O2/c1-17-15-34(16-18(2)36-17)24-8-6-23(7-9-24)30-14-25(19(3)29)33-27-31-12-22(13-32-27)20-4-5-21(11-28)26(35)10-20/h4-5,10,12-14,17-18,23-24,35H,6-9,15-16,29H2,1-3H3,(H,31,32,33)/b25-19?,30-14+/t17-,18+,23?,24?
• InChIKey: QYBDGEBWXYUNEJ-FQRFFABRSA-N
• XLogP: 3.81
• TPSA: 132.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.62
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-amino-1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]iminobut-2-en-2-yl]amino]pyrimidin-5-yl]-2-hydroxybenzonitrile?

The IUPAC name of 4-[2-[[3-amino-1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]iminobut-2-en-2-yl]amino]pyrimidin-5-yl]-2-hydroxybenzonitrile (CID 174077878) is 4-[2-[[3-amino-1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]iminobut-2-en-2-yl]amino]pyrimidin-5-yl]-2-hydroxybenzonitrile.

What is the SMILES notation for 4-[2-[[3-amino-1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]iminobut-2-en-2-yl]amino]pyrimidin-5-yl]-2-hydroxybenzonitrile?

The canonical SMILES for 4-[2-[[3-amino-1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]iminobut-2-en-2-yl]amino]pyrimidin-5-yl]-2-hydroxybenzonitrile is CC(N)=C(/C=N/C1CCC(N2C[C@@H](C)O[C@@H](C)C2)CC1)Nc1ncc(-c2ccc(C#N)c(O)c2)cn1.

What is the InChIKey of 4-[2-[[3-amino-1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]iminobut-2-en-2-yl]amino]pyrimidin-5-yl]-2-hydroxybenzonitrile?

The InChIKey is QYBDGEBWXYUNEJ-FQRFFABRSA-N. The full InChI is InChI=1S/C27H35N7O2/c1-17-15-34(16-18(2)36-17)24-8-6-23(7-9-24)30-14-25(19(3)29)33-27-31-12-22(13-32-27)20-4-5-21(11-28)26(35)10-20/h4-5,10,12-14,17-18,23-24,35H,6-9,15-16,29H2,1-3H3,(H,31,32,33)/b25-19?,30-14+/t17-,18+,23?,24?.

What are the key properties of 4-[2-[[3-amino-1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]iminobut-2-en-2-yl]amino]pyrimidin-5-yl]-2-hydroxybenzonitrile?

4-[2-[[3-amino-1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]iminobut-2-en-2-yl]amino]pyrimidin-5-yl]-2-hydroxybenzonitrile has a molecular weight of 489.62 g/mol, XLogP of 3.81, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[3-amino-1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]cyclohexyl]iminobut-2-en-2-yl]amino]pyrimidin-5-yl]-2-hydroxybenzonitrile is sourced from PubChem (CID 174077878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).