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

C32H40N8O4S — CID 25254898

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

[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone (PubChem CID 25254898) has the molecular formula C32H40N8O4S and a molecular weight of 632.79 g/mol. Its IUPAC name is [3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: [3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
• PubChem CID: 25254898
• Molecular Formula: C32H40N8O4S
• Molecular Weight: 632.79 g/mol
• Exact Mass: 632.29
• IUPAC Name: [3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
• SMILES: COc1cc(C(=O)N2CCC(N3CCCCC3)CC2)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2cn[nH]c2n1
• InChI: InChI=1S/C32H40N8O4S/c1-21(2)45(42,43)28-10-6-5-9-26(28)34-29-24-20-33-38-30(24)37-32(36-29)35-25-12-11-22(19-27(25)44-3)31(41)40-17-13-23(14-18-40)39-15-7-4-8-16-39/h5-6,9-12,19-21,23H,4,7-8,13-18H2,1-3H3,(H3,33,34,35,36,37,38)
• InChIKey: GWUFEXSRFJVMIK-UHFFFAOYSA-N
• XLogP: 5.12
• 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	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of [3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone (CID 25254898) is [3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone.

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

The canonical SMILES for [3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone is COc1cc(C(=O)N2CCC(N3CCCCC3)CC2)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2cn[nH]c2n1.

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

The InChIKey is GWUFEXSRFJVMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N8O4S/c1-21(2)45(42,43)28-10-6-5-9-26(28)34-29-24-20-33-38-30(24)37-32(36-29)35-25-12-11-22(19-27(25)44-3)31(41)40-17-13-23(14-18-40)39-15-7-4-8-16-39/h5-6,9-12,19-21,23H,4,7-8,13-18H2,1-3H3,(H3,33,34,35,36,37,38).

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

[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 632.79 g/mol, XLogP of 5.12, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 25254898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).