1-ethenylsulfonyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine

C36H28N10O4S — CID 161062777

About 1-ethenylsulfonyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine

1-ethenylsulfonyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 161062777) has the molecular formula C36H28N10O4S and a molecular weight of 696.75 g/mol. Its IUPAC name is 1-ethenylsulfonyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 1-ethenylsulfonyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 161062777
• Molecular Formula: C36H28N10O4S
• Molecular Weight: 696.75 g/mol
• Exact Mass: 696.20
• IUPAC Name: 1-ethenylsulfonyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: C=CS(=O)(=O)n1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21.Nc1ncnc2n[nH]c(-c3ccc(Oc4ccccc4)cc3)c12
• InChI: InChI=1S/C19H15N5O3S.C17H13N5O/c1-2-28(25,26)24-19-16(18(20)21-12-22-19)17(23-24)13-8-10-15(11-9-13)27-14-6-4-3-5-7-14;18-16-14-15(21-22-17(14)20-10-19-16)11-6-8-13(9-7-11)23-12-4-2-1-3-5-12/h2-12H,1H2,(H2,20,21,22);1-10H,(H3,18,19,20,21,22)
• InChIKey: UDPNRZPUYNTXFM-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 202.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	696.75
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1-ethenylsulfonyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 1-ethenylsulfonyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine (CID 161062777) is 1-ethenylsulfonyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 1-ethenylsulfonyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 1-ethenylsulfonyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine is C=CS(=O)(=O)n1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21.Nc1ncnc2n[nH]c(-c3ccc(Oc4ccccc4)cc3)c12.

What is the InChIKey of 1-ethenylsulfonyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is UDPNRZPUYNTXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O3S.C17H13N5O/c1-2-28(25,26)24-19-16(18(20)21-12-22-19)17(23-24)13-8-10-15(11-9-13)27-14-6-4-3-5-7-14;18-16-14-15(21-22-17(14)20-10-19-16)11-6-8-13(9-7-11)23-12-4-2-1-3-5-12/h2-12H,1H2,(H2,20,21,22);1-10H,(H3,18,19,20,21,22).

What are the key properties of 1-ethenylsulfonyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?

1-ethenylsulfonyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 696.75 g/mol, XLogP of 6.58, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethenylsulfonyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 161062777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).