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

C30H39N7O2S — CID 143694635

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

6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfinylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine (PubChem CID 143694635) has the molecular formula C30H39N7O2S and a molecular weight of 561.76 g/mol. Its IUPAC name is 6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfinylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfinylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
• PubChem CID: 143694635
• Molecular Formula: C30H39N7O2S
• Molecular Weight: 561.76 g/mol
• Exact Mass: 561.29
• IUPAC Name: 6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfinylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
• SMILES: Cc1cc(Nc2nc(Nc3ccccc3S(=O)C(C)C)c3cn[nH]c3n2)c(OC(C)C)cc1C1CCN(C)CC1
• InChI: InChI=1S/C30H39N7O2S/c1-18(2)39-26-16-22(21-11-13-37(6)14-12-21)20(5)15-25(26)33-30-34-28(23-17-31-36-29(23)35-30)32-24-9-7-8-10-27(24)40(38)19(3)4/h7-10,15-19,21H,11-14H2,1-6H3,(H3,31,32,33,34,35,36)
• InChIKey: SOMUEPXRUIIJQL-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 108.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.76
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfinylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine (CID 143694635) is 6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfinylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine.

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

The canonical SMILES for 6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfinylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine is Cc1cc(Nc2nc(Nc3ccccc3S(=O)C(C)C)c3cn[nH]c3n2)c(OC(C)C)cc1C1CCN(C)CC1.

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

The InChIKey is SOMUEPXRUIIJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O2S/c1-18(2)39-26-16-22(21-11-13-37(6)14-12-21)20(5)15-25(26)33-30-34-28(23-17-31-36-29(23)35-30)32-24-9-7-8-10-27(24)40(38)19(3)4/h7-10,15-19,21H,11-14H2,1-6H3,(H3,31,32,33,34,35,36).

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

6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfinylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine has a molecular weight of 561.76 g/mol, XLogP of 6.26, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfinylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 143694635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).