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

C27H32N8O3S — CID 167122293

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

4-[[(3R)-3-aminopiperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-sulfonamide (PubChem CID 167122293) has the molecular formula C27H32N8O3S and a molecular weight of 548.67 g/mol. Its IUPAC name is 4-[[(3R)-3-aminopiperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-sulfonamide.

Molecular Properties

• Compound Name: 4-[[(3R)-3-aminopiperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-sulfonamide
• PubChem CID: 167122293
• Molecular Formula: C27H32N8O3S
• Molecular Weight: 548.67 g/mol
• Exact Mass: 548.23
• IUPAC Name: 4-[[(3R)-3-aminopiperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-sulfonamide
• SMILES: N[C@@H]1CCCN(Cc2ccnc(S(=O)(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1
• InChI: InChI=1S/C27H32N8O3S/c28-21-2-1-9-34(17-21)16-19-7-8-29-25(14-19)39(36,37)33-22-5-3-20(4-6-22)24-15-23-26(32-24)30-18-31-27(23)35-10-12-38-13-11-35/h3-8,14-15,18,21,33H,1-2,9-13,16-17,28H2,(H,30,31,32)/t21-/m1/s1
• InChIKey: IXRJDEJLOQKZEH-OAQYLSRUSA-N
• XLogP: 2.58
• TPSA: 142.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.67
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[[(3R)-3-aminopiperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-sulfonamide (CID 167122293) is 4-[[(3R)-3-aminopiperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-sulfonamide.

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

The canonical SMILES for 4-[[(3R)-3-aminopiperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-sulfonamide is N[C@@H]1CCCN(Cc2ccnc(S(=O)(=O)Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1.

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

The InChIKey is IXRJDEJLOQKZEH-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H32N8O3S/c28-21-2-1-9-34(17-21)16-19-7-8-29-25(14-19)39(36,37)33-22-5-3-20(4-6-22)24-15-23-26(32-24)30-18-31-27(23)35-10-12-38-13-11-35/h3-8,14-15,18,21,33H,1-2,9-13,16-17,28H2,(H,30,31,32)/t21-/m1/s1.

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

4-[[(3R)-3-aminopiperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-sulfonamide has a molecular weight of 548.67 g/mol, XLogP of 2.58, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3R)-3-aminopiperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-sulfonamide is sourced from PubChem (CID 167122293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).