1-[3-(3-aminopiperidin-1-yl)phenyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methanesulfonamide

C28H33N7O3S — CID 174225558

About 1-[3-(3-aminopiperidin-1-yl)phenyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methanesulfonamide

1-[3-(3-aminopiperidin-1-yl)phenyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methanesulfonamide (PubChem CID 174225558) has the molecular formula C28H33N7O3S and a molecular weight of 547.69 g/mol. Its IUPAC name is 1-[3-(3-aminopiperidin-1-yl)phenyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: 1-[3-(3-aminopiperidin-1-yl)phenyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methanesulfonamide
• PubChem CID: 174225558
• Molecular Formula: C28H33N7O3S
• Molecular Weight: 547.69 g/mol
• Exact Mass: 547.24
• IUPAC Name: 1-[3-(3-aminopiperidin-1-yl)phenyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methanesulfonamide
• SMILES: NC1CCCN(c2cccc(CS(=O)(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1
• InChI: InChI=1S/C28H33N7O3S/c29-22-4-2-10-35(17-22)24-5-1-3-20(15-24)18-39(36,37)33-23-8-6-21(7-9-23)26-16-25-27(32-26)30-19-31-28(25)34-11-13-38-14-12-34/h1,3,5-9,15-16,19,22,33H,2,4,10-14,17-18,29H2,(H,30,31,32)
• InChIKey: KSGGUHCFDKFKHU-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 129.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.69
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-aminopiperidin-1-yl)phenyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methanesulfonamide?

The IUPAC name of 1-[3-(3-aminopiperidin-1-yl)phenyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methanesulfonamide (CID 174225558) is 1-[3-(3-aminopiperidin-1-yl)phenyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methanesulfonamide.

What is the SMILES notation for 1-[3-(3-aminopiperidin-1-yl)phenyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methanesulfonamide?

The canonical SMILES for 1-[3-(3-aminopiperidin-1-yl)phenyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methanesulfonamide is NC1CCCN(c2cccc(CS(=O)(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1.

What is the InChIKey of 1-[3-(3-aminopiperidin-1-yl)phenyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methanesulfonamide?

The InChIKey is KSGGUHCFDKFKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O3S/c29-22-4-2-10-35(17-22)24-5-1-3-20(15-24)18-39(36,37)33-23-8-6-21(7-9-23)26-16-25-27(32-26)30-19-31-28(25)34-11-13-38-14-12-34/h1,3,5-9,15-16,19,22,33H,2,4,10-14,17-18,29H2,(H,30,31,32).

What are the key properties of 1-[3-(3-aminopiperidin-1-yl)phenyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methanesulfonamide?

1-[3-(3-aminopiperidin-1-yl)phenyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methanesulfonamide has a molecular weight of 547.69 g/mol, XLogP of 3.33, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3-aminopiperidin-1-yl)phenyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methanesulfonamide is sourced from PubChem (CID 174225558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).