2-piperidin-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

C30H36N8O4S — CID 25160283

About 2-piperidin-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-piperidin-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 25160283) has the molecular formula C30H36N8O4S and a molecular weight of 604.74 g/mol. Its IUPAC name is 2-piperidin-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-piperidin-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: 25160283
• Molecular Formula: C30H36N8O4S
• Molecular Weight: 604.74 g/mol
• Exact Mass: 604.26
• IUPAC Name: 2-piperidin-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(C1CCNCC1)C2
• InChI: InChI=1S/C30H36N8O4S/c1-17(2)42-25-13-19-16-38(20-9-11-31-12-10-20)29(39)21(19)14-24(25)34-30-35-27(22-15-32-37-28(22)36-30)33-23-7-5-6-8-26(23)43(40,41)18(3)4/h5-8,13-15,17-18,20,31H,9-12,16H2,1-4H3,(H3,32,33,34,35,36,37)
• InChIKey: HUWCASJXURVJOI-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 154.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.74
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-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-piperidin-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 25160283) is 2-piperidin-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-piperidin-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-piperidin-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(C1CCNCC1)C2.

What is the InChIKey of 2-piperidin-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 HUWCASJXURVJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N8O4S/c1-17(2)42-25-13-19-16-38(20-9-11-31-12-10-20)29(39)21(19)14-24(25)34-30-35-27(22-15-32-37-28(22)36-30)33-23-7-5-6-8-26(23)43(40,41)18(3)4/h5-8,13-15,17-18,20,31H,9-12,16H2,1-4H3,(H3,32,33,34,35,36,37).

What are the key properties of 2-piperidin-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-piperidin-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 604.74 g/mol, XLogP of 4.52, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-piperidin-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 25160283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).