2-(1-methylpiperidin-4-yl)-5-propan-2-yloxy-6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-3H-isoindol-1-one

C31H38N8O4S — CID 25160009

About 2-(1-methylpiperidin-4-yl)-5-propan-2-yloxy-6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-3H-isoindol-1-one

2-(1-methylpiperidin-4-yl)-5-propan-2-yloxy-6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-3H-isoindol-1-one (PubChem CID 25160009) has the molecular formula C31H38N8O4S and a molecular weight of 618.76 g/mol. Its IUPAC name is 2-(1-methylpiperidin-4-yl)-5-propan-2-yloxy-6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-(1-methylpiperidin-4-yl)-5-propan-2-yloxy-6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-3H-isoindol-1-one
• PubChem CID: 25160009
• Molecular Formula: C31H38N8O4S
• Molecular Weight: 618.76 g/mol
• Exact Mass: 618.27
• IUPAC Name: 2-(1-methylpiperidin-4-yl)-5-propan-2-yloxy-6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-3H-isoindol-1-one
• SMILES: CC(C)Oc1cc2c(cc1Nc1nc(Nc3ccccc3S(=O)(=O)C(C)C)c3cn[nH]c3n1)C(=O)N(C1CCN(C)CC1)C2
• InChI: InChI=1S/C31H38N8O4S/c1-18(2)43-26-14-20-17-39(21-10-12-38(5)13-11-21)30(40)22(20)15-25(26)34-31-35-28(23-16-32-37-29(23)36-31)33-24-8-6-7-9-27(24)44(41,42)19(3)4/h6-9,14-16,18-19,21H,10-13,17H2,1-5H3,(H3,32,33,34,35,36,37)
• InChIKey: QYTFWCISTPIKQN-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 145.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.76
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpiperidin-4-yl)-5-propan-2-yloxy-6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-3H-isoindol-1-one?

The IUPAC name of 2-(1-methylpiperidin-4-yl)-5-propan-2-yloxy-6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-3H-isoindol-1-one (CID 25160009) is 2-(1-methylpiperidin-4-yl)-5-propan-2-yloxy-6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-3H-isoindol-1-one.

What is the SMILES notation for 2-(1-methylpiperidin-4-yl)-5-propan-2-yloxy-6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-3H-isoindol-1-one?

The canonical SMILES for 2-(1-methylpiperidin-4-yl)-5-propan-2-yloxy-6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-3H-isoindol-1-one is CC(C)Oc1cc2c(cc1Nc1nc(Nc3ccccc3S(=O)(=O)C(C)C)c3cn[nH]c3n1)C(=O)N(C1CCN(C)CC1)C2.

What is the InChIKey of 2-(1-methylpiperidin-4-yl)-5-propan-2-yloxy-6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-3H-isoindol-1-one?

The InChIKey is QYTFWCISTPIKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N8O4S/c1-18(2)43-26-14-20-17-39(21-10-12-38(5)13-11-21)30(40)22(20)15-25(26)34-31-35-28(23-16-32-37-29(23)36-31)33-24-8-6-7-9-27(24)44(41,42)19(3)4/h6-9,14-16,18-19,21H,10-13,17H2,1-5H3,(H3,32,33,34,35,36,37).

What are the key properties of 2-(1-methylpiperidin-4-yl)-5-propan-2-yloxy-6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-3H-isoindol-1-one?

2-(1-methylpiperidin-4-yl)-5-propan-2-yloxy-6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-3H-isoindol-1-one has a molecular weight of 618.76 g/mol, XLogP of 4.86, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-methylpiperidin-4-yl)-5-propan-2-yloxy-6-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-3H-isoindol-1-one is sourced from PubChem (CID 25160009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).