2-[[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]methyl]-N-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine

C32H41N5O3S — CID 158637981

About 2-[[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]methyl]-N-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine

2-[[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]methyl]-N-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine (PubChem CID 158637981) has the molecular formula C32H41N5O3S and a molecular weight of 575.78 g/mol. Its IUPAC name is 2-[[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]methyl]-N-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]methyl]-N-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine
• PubChem CID: 158637981
• Molecular Formula: C32H41N5O3S
• Molecular Weight: 575.78 g/mol
• Exact Mass: 575.29
• IUPAC Name: 2-[[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]methyl]-N-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine
• SMILES: Cc1cc(Cc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3[nH]ccc3n2)c(OC(C)C)cc1C1CCN(C)CC1
• InChI: InChI=1S/C32H41N5O3S/c1-20(2)40-28-19-25(23-12-15-37(6)16-13-23)22(5)17-24(28)18-30-34-27-11-14-33-31(27)32(36-30)35-26-9-7-8-10-29(26)41(38,39)21(3)4/h7-11,14,17,19-21,23,33H,12-13,15-16,18H2,1-6H3,(H,34,35,36)
• InChIKey: HZZXMCIEVWHPCK-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.78
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]methyl]-N-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine?

The IUPAC name of 2-[[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]methyl]-N-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine (CID 158637981) is 2-[[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]methyl]-N-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine.

What is the SMILES notation for 2-[[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]methyl]-N-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine?

The canonical SMILES for 2-[[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]methyl]-N-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine is Cc1cc(Cc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3[nH]ccc3n2)c(OC(C)C)cc1C1CCN(C)CC1.

What is the InChIKey of 2-[[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]methyl]-N-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine?

The InChIKey is HZZXMCIEVWHPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N5O3S/c1-20(2)40-28-19-25(23-12-15-37(6)16-13-23)22(5)17-24(28)18-30-34-27-11-14-33-31(27)32(36-30)35-26-9-7-8-10-29(26)41(38,39)21(3)4/h7-11,14,17,19-21,23,33H,12-13,15-16,18H2,1-6H3,(H,34,35,36).

What are the key properties of 2-[[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]methyl]-N-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine?

2-[[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]methyl]-N-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine has a molecular weight of 575.78 g/mol, XLogP of 6.38, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]methyl]-N-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 158637981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).