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

C32H40N8O4S — CID 59764483

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

2-(1-methylpiperidin-4-yl)-6-[[4-(5-methyl-2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one (PubChem CID 59764483) has the molecular formula C32H40N8O4S and a molecular weight of 632.79 g/mol. Its IUPAC name is 2-(1-methylpiperidin-4-yl)-6-[[4-(5-methyl-2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-(1-methylpiperidin-4-yl)-6-[[4-(5-methyl-2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one
• PubChem CID: 59764483
• Molecular Formula: C32H40N8O4S
• Molecular Weight: 632.79 g/mol
• Exact Mass: 632.29
• IUPAC Name: 2-(1-methylpiperidin-4-yl)-6-[[4-(5-methyl-2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one
• SMILES: Cc1ccc(S(=O)(=O)C(C)C)c(Nc2nc(Nc3cc4c(cc3OC(C)C)CN(C3CCN(C)CC3)C4=O)nc3[nH]ncc23)c1
• InChI: InChI=1S/C32H40N8O4S/c1-18(2)44-27-14-21-17-40(22-9-11-39(6)12-10-22)31(41)23(21)15-25(27)35-32-36-29(24-16-33-38-30(24)37-32)34-26-13-20(5)7-8-28(26)45(42,43)19(3)4/h7-8,13-16,18-19,22H,9-12,17H2,1-6H3,(H3,33,34,35,36,37,38)
• InChIKey: LHMPWDIMUFTKJS-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 145.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.79
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-(1-methylpiperidin-4-yl)-6-[[4-(5-methyl-2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one (CID 59764483) is 2-(1-methylpiperidin-4-yl)-6-[[4-(5-methyl-2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one.

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

The canonical SMILES for 2-(1-methylpiperidin-4-yl)-6-[[4-(5-methyl-2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one is Cc1ccc(S(=O)(=O)C(C)C)c(Nc2nc(Nc3cc4c(cc3OC(C)C)CN(C3CCN(C)CC3)C4=O)nc3[nH]ncc23)c1.

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

The InChIKey is LHMPWDIMUFTKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N8O4S/c1-18(2)44-27-14-21-17-40(22-9-11-39(6)12-10-22)31(41)23(21)15-25(27)35-32-36-29(24-16-33-38-30(24)37-32)34-26-13-20(5)7-8-28(26)45(42,43)19(3)4/h7-8,13-16,18-19,22H,9-12,17H2,1-6H3,(H3,33,34,35,36,37,38).

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

2-(1-methylpiperidin-4-yl)-6-[[4-(5-methyl-2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one has a molecular weight of 632.79 g/mol, XLogP of 5.17, 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)-6-[[4-(5-methyl-2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one is sourced from PubChem (CID 59764483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).