6-N-[5-methanimidoyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine

C30H38N8O3S — CID 142601778

About 6-N-[5-methanimidoyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine

6-N-[5-methanimidoyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine (PubChem CID 142601778) has the molecular formula C30H38N8O3S and a molecular weight of 590.75 g/mol. Its IUPAC name is 6-N-[5-methanimidoyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 6-N-[5-methanimidoyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
• PubChem CID: 142601778
• Molecular Formula: C30H38N8O3S
• Molecular Weight: 590.75 g/mol
• Exact Mass: 590.28
• IUPAC Name: 6-N-[5-methanimidoyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
• SMILES: [H]/N=C/c1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3cn[nH]c3n2)c(OC(C)C)cc1C1CCN(C)CC1
• InChI: InChI=1S/C30H38N8O3S/c1-18(2)41-26-15-22(20-10-12-38(5)13-11-20)21(16-31)14-25(26)34-30-35-28(23-17-32-37-29(23)36-30)33-24-8-6-7-9-27(24)42(39,40)19(3)4/h6-9,14-20,31H,10-13H2,1-5H3,(H3,32,33,34,35,36,37)/b31-16+
• InChIKey: KAFARWHGGKGSQE-WCMJOSRZSA-N
• XLogP: 5.62
• TPSA: 148.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.75
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-N-[5-methanimidoyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine?

The IUPAC name of 6-N-[5-methanimidoyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine (CID 142601778) is 6-N-[5-methanimidoyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine.

What is the SMILES notation for 6-N-[5-methanimidoyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine?

The canonical SMILES for 6-N-[5-methanimidoyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine is [H]/N=C/c1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3cn[nH]c3n2)c(OC(C)C)cc1C1CCN(C)CC1.

What is the InChIKey of 6-N-[5-methanimidoyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine?

The InChIKey is KAFARWHGGKGSQE-WCMJOSRZSA-N. The full InChI is InChI=1S/C30H38N8O3S/c1-18(2)41-26-15-22(20-10-12-38(5)13-11-20)21(16-31)14-25(26)34-30-35-28(23-17-32-37-29(23)36-30)33-24-8-6-7-9-27(24)42(39,40)19(3)4/h6-9,14-20,31H,10-13H2,1-5H3,(H3,32,33,34,35,36,37)/b31-16+.

What are the key properties of 6-N-[5-methanimidoyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine?

6-N-[5-methanimidoyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine has a molecular weight of 590.75 g/mol, XLogP of 5.62, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[5-methanimidoyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 142601778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).