4-[3-[1-(cyclohexylmethyl)piperidin-4-yl]-6-[[(2S)-pentan-2-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol

C28H46N6O — CID 153365717

About 4-[3-[1-(cyclohexylmethyl)piperidin-4-yl]-6-[[(2S)-pentan-2-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol

4-[3-[1-(cyclohexylmethyl)piperidin-4-yl]-6-[[(2S)-pentan-2-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol (PubChem CID 153365717) has the molecular formula C28H46N6O and a molecular weight of 482.72 g/mol. Its IUPAC name is 4-[3-[1-(cyclohexylmethyl)piperidin-4-yl]-6-[[(2S)-pentan-2-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[3-[1-(cyclohexylmethyl)piperidin-4-yl]-6-[[(2S)-pentan-2-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
• PubChem CID: 153365717
• Molecular Formula: C28H46N6O
• Molecular Weight: 482.72 g/mol
• Exact Mass: 482.37
• IUPAC Name: 4-[3-[1-(cyclohexylmethyl)piperidin-4-yl]-6-[[(2S)-pentan-2-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
• SMILES: CCC[C@H](C)Nc1ncc2c(C3CCN(CC4CCCCC4)CC3)nn(C3CCC(O)CC3)c2n1
• InChI: InChI=1S/C28H46N6O/c1-3-7-20(2)30-28-29-18-25-26(32-34(27(25)31-28)23-10-12-24(35)13-11-23)22-14-16-33(17-15-22)19-21-8-5-4-6-9-21/h18,20-24,35H,3-17,19H2,1-2H3,(H,29,30,31)/t20-,23?,24?/m0/s1
• InChIKey: QCPOSEVBTQANBS-XOYNAWAESA-N
• XLogP: 5.66
• TPSA: 79.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.72
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(cyclohexylmethyl)piperidin-4-yl]-6-[[(2S)-pentan-2-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol?

The IUPAC name of 4-[3-[1-(cyclohexylmethyl)piperidin-4-yl]-6-[[(2S)-pentan-2-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol (CID 153365717) is 4-[3-[1-(cyclohexylmethyl)piperidin-4-yl]-6-[[(2S)-pentan-2-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol.

What is the SMILES notation for 4-[3-[1-(cyclohexylmethyl)piperidin-4-yl]-6-[[(2S)-pentan-2-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol?

The canonical SMILES for 4-[3-[1-(cyclohexylmethyl)piperidin-4-yl]-6-[[(2S)-pentan-2-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol is CCC[C@H](C)Nc1ncc2c(C3CCN(CC4CCCCC4)CC3)nn(C3CCC(O)CC3)c2n1.

What is the InChIKey of 4-[3-[1-(cyclohexylmethyl)piperidin-4-yl]-6-[[(2S)-pentan-2-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol?

The InChIKey is QCPOSEVBTQANBS-XOYNAWAESA-N. The full InChI is InChI=1S/C28H46N6O/c1-3-7-20(2)30-28-29-18-25-26(32-34(27(25)31-28)23-10-12-24(35)13-11-23)22-14-16-33(17-15-22)19-21-8-5-4-6-9-21/h18,20-24,35H,3-17,19H2,1-2H3,(H,29,30,31)/t20-,23?,24?/m0/s1.

What are the key properties of 4-[3-[1-(cyclohexylmethyl)piperidin-4-yl]-6-[[(2S)-pentan-2-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol?

4-[3-[1-(cyclohexylmethyl)piperidin-4-yl]-6-[[(2S)-pentan-2-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol has a molecular weight of 482.72 g/mol, XLogP of 5.66, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[1-(cyclohexylmethyl)piperidin-4-yl]-6-[[(2S)-pentan-2-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol is sourced from PubChem (CID 153365717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).