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

C29H34FN7O3S — CID 174225510

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

1-[3-(3-aminopiperidin-1-yl)phenyl]-N-[3-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]ethanesulfonamide (PubChem CID 174225510) has the molecular formula C29H34FN7O3S and a molecular weight of 579.70 g/mol. Its IUPAC name is 1-[3-(3-aminopiperidin-1-yl)phenyl]-N-[3-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]ethanesulfonamide.

Molecular Properties

• Compound Name: 1-[3-(3-aminopiperidin-1-yl)phenyl]-N-[3-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]ethanesulfonamide
• PubChem CID: 174225510
• Molecular Formula: C29H34FN7O3S
• Molecular Weight: 579.70 g/mol
• Exact Mass: 579.24
• IUPAC Name: 1-[3-(3-aminopiperidin-1-yl)phenyl]-N-[3-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]ethanesulfonamide
• SMILES: CC(c1cccc(N2CCCC(N)C2)c1)S(=O)(=O)Nc1ccc(-c2cc3c(N4CCOCC4)ncnc3[nH]2)c(F)c1
• InChI: InChI=1S/C29H34FN7O3S/c1-19(20-4-2-6-23(14-20)37-9-3-5-21(31)17-37)41(38,39)35-22-7-8-24(26(30)15-22)27-16-25-28(34-27)32-18-33-29(25)36-10-12-40-13-11-36/h2,4,6-8,14-16,18-19,21,35H,3,5,9-13,17,31H2,1H3,(H,32,33,34)
• InChIKey: BLBQJABCEDTCGP-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 129.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.70
LogP ≤ 5	4.03
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-[3-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]ethanesulfonamide?

The IUPAC name of 1-[3-(3-aminopiperidin-1-yl)phenyl]-N-[3-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]ethanesulfonamide (CID 174225510) is 1-[3-(3-aminopiperidin-1-yl)phenyl]-N-[3-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]ethanesulfonamide.

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

The canonical SMILES for 1-[3-(3-aminopiperidin-1-yl)phenyl]-N-[3-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]ethanesulfonamide is CC(c1cccc(N2CCCC(N)C2)c1)S(=O)(=O)Nc1ccc(-c2cc3c(N4CCOCC4)ncnc3[nH]2)c(F)c1.

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

The InChIKey is BLBQJABCEDTCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN7O3S/c1-19(20-4-2-6-23(14-20)37-9-3-5-21(31)17-37)41(38,39)35-22-7-8-24(26(30)15-22)27-16-25-28(34-27)32-18-33-29(25)36-10-12-40-13-11-36/h2,4,6-8,14-16,18-19,21,35H,3,5,9-13,17,31H2,1H3,(H,32,33,34).

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

1-[3-(3-aminopiperidin-1-yl)phenyl]-N-[3-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]ethanesulfonamide has a molecular weight of 579.70 g/mol, XLogP of 4.03, 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-[3-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]ethanesulfonamide is sourced from PubChem (CID 174225510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).