1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-ol

C26H31N7O4S — CID 25226298

About 1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-ol

1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-ol (PubChem CID 25226298) has the molecular formula C26H31N7O4S and a molecular weight of 537.65 g/mol. Its IUPAC name is 1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-ol.

Molecular Properties

• Compound Name: 1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-ol
• PubChem CID: 25226298
• Molecular Formula: C26H31N7O4S
• Molecular Weight: 537.65 g/mol
• Exact Mass: 537.22
• IUPAC Name: 1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-ol
• SMILES: COc1cc(N2CCC(O)CC2)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2cn[nH]c2n1
• InChI: InChI=1S/C26H31N7O4S/c1-16(2)38(35,36)23-7-5-4-6-21(23)28-24-19-15-27-32-25(19)31-26(30-24)29-20-9-8-17(14-22(20)37-3)33-12-10-18(34)11-13-33/h4-9,14-16,18,34H,10-13H2,1-3H3,(H3,27,28,29,30,31,32)
• InChIKey: KZHCODPYMRDEJU-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 145.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.65
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-ol?

The IUPAC name of 1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-ol (CID 25226298) is 1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-ol.

What is the SMILES notation for 1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-ol?

The canonical SMILES for 1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-ol is COc1cc(N2CCC(O)CC2)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2cn[nH]c2n1.

What is the InChIKey of 1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-ol?

The InChIKey is KZHCODPYMRDEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O4S/c1-16(2)38(35,36)23-7-5-4-6-21(23)28-24-19-15-27-32-25(19)31-26(30-24)29-20-9-8-17(14-22(20)37-3)33-12-10-18(34)11-13-33/h4-9,14-16,18,34H,10-13H2,1-3H3,(H3,27,28,29,30,31,32).

What are the key properties of 1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-ol?

1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-ol has a molecular weight of 537.65 g/mol, XLogP of 3.99, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-ol is sourced from PubChem (CID 25226298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).