4-[(3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]morpholine

C27H31N7O — CID 144886080

About 4-[(3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]morpholine

4-[(3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]morpholine (PubChem CID 144886080) has the molecular formula C27H31N7O and a molecular weight of 469.59 g/mol. Its IUPAC name is 4-[(3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]morpholine.

Molecular Properties

• Compound Name: 4-[(3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]morpholine
• PubChem CID: 144886080
• Molecular Formula: C27H31N7O
• Molecular Weight: 469.59 g/mol
• Exact Mass: 469.26
• IUPAC Name: 4-[(3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]morpholine
• SMILES: Cn1cc(-c2cccc(-c3ncc(-c4cnn([C@H]5CCCC(N6CCOCC6)C5)c4)cn3)c2)cn1
• InChI: InChI=1S/C27H31N7O/c1-32-18-23(16-30-32)20-4-2-5-21(12-20)27-28-14-22(15-29-27)24-17-31-34(19-24)26-7-3-6-25(13-26)33-8-10-35-11-9-33/h2,4-5,12,14-19,25-26H,3,6-11,13H2,1H3/t25?,26-/m0/s1
• InChIKey: NERVSVYBDGQTEV-AMVUTOCUSA-N
• XLogP: 4.22
• TPSA: 73.89 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.59
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]morpholine?

The IUPAC name of 4-[(3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]morpholine (CID 144886080) is 4-[(3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]morpholine.

What is the SMILES notation for 4-[(3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]morpholine?

The canonical SMILES for 4-[(3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]morpholine is Cn1cc(-c2cccc(-c3ncc(-c4cnn([C@H]5CCCC(N6CCOCC6)C5)c4)cn3)c2)cn1.

What is the InChIKey of 4-[(3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]morpholine?

The InChIKey is NERVSVYBDGQTEV-AMVUTOCUSA-N. The full InChI is InChI=1S/C27H31N7O/c1-32-18-23(16-30-32)20-4-2-5-21(12-20)27-28-14-22(15-29-27)24-17-31-34(19-24)26-7-3-6-25(13-26)33-8-10-35-11-9-33/h2,4-5,12,14-19,25-26H,3,6-11,13H2,1H3/t25?,26-/m0/s1.

What are the key properties of 4-[(3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]morpholine?

4-[(3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]morpholine has a molecular weight of 469.59 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]cyclohexyl]morpholine is sourced from PubChem (CID 144886080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).