4-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-6-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine

C32H41N5O3S — CID 162644828

About 4-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-6-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine

4-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-6-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine (PubChem CID 162644828) has the molecular formula C32H41N5O3S and a molecular weight of 575.78 g/mol. Its IUPAC name is 4-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-6-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine.

Molecular Properties

• Compound Name: 4-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-6-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine
• PubChem CID: 162644828
• Molecular Formula: C32H41N5O3S
• Molecular Weight: 575.78 g/mol
• Exact Mass: 575.29
• IUPAC Name: 4-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-6-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine
• SMILES: Cc1cc(Nc2cc(Nc3ccccc3S(=O)(=O)C(C)C)nc3[nH]ccc23)c(OC(C)C)cc1C1CCN(C)CC1
• InChI: InChI=1S/C32H41N5O3S/c1-20(2)40-29-18-25(23-12-15-37(6)16-13-23)22(5)17-28(29)34-27-19-31(36-32-24(27)11-14-33-32)35-26-9-7-8-10-30(26)41(38,39)21(3)4/h7-11,14,17-21,23H,12-13,15-16H2,1-6H3,(H3,33,34,35,36)
• InChIKey: OKSMKFDZVGHQHS-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 99.35 Ų
• H-Bond Donors: 3
• 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	7.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-6-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine?

The IUPAC name of 4-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-6-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine (CID 162644828) is 4-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-6-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine.

What is the SMILES notation for 4-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-6-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine?

The canonical SMILES for 4-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-6-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine is Cc1cc(Nc2cc(Nc3ccccc3S(=O)(=O)C(C)C)nc3[nH]ccc23)c(OC(C)C)cc1C1CCN(C)CC1.

What is the InChIKey of 4-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-6-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine?

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

What are the key properties of 4-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-6-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine?

4-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-6-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine has a molecular weight of 575.78 g/mol, XLogP of 7.14, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-6-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-4,6-diamine is sourced from PubChem (CID 162644828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).