N-[3-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2-chloro-3-(hydroxymethyl)-5-methylbenzenesulfonamide

C26H28ClFN6O3S — CID 170394806

About N-[3-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2-chloro-3-(hydroxymethyl)-5-methylbenzenesulfonamide

N-[3-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2-chloro-3-(hydroxymethyl)-5-methylbenzenesulfonamide (PubChem CID 170394806) has the molecular formula C26H28ClFN6O3S and a molecular weight of 559.07 g/mol. Its IUPAC name is N-[3-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2-chloro-3-(hydroxymethyl)-5-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2-chloro-3-(hydroxymethyl)-5-methylbenzenesulfonamide
• PubChem CID: 170394806
• Molecular Formula: C26H28ClFN6O3S
• Molecular Weight: 559.07 g/mol
• Exact Mass: 558.16
• IUPAC Name: N-[3-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2-chloro-3-(hydroxymethyl)-5-methylbenzenesulfonamide
• SMILES: Cc1cc(CO)c(Cl)c(S(=O)(=O)Nc2cccc(-c3cn(C4CCN(C)CC4)c4ncnc(N)c34)c2F)c1
• InChI: InChI=1S/C26H28ClFN6O3S/c1-15-10-16(13-35)23(27)21(11-15)38(36,37)32-20-5-3-4-18(24(20)28)19-12-34(17-6-8-33(2)9-7-17)26-22(19)25(29)30-14-31-26/h3-5,10-12,14,17,32,35H,6-9,13H2,1-2H3,(H2,29,30,31)
• InChIKey: KXAMSHGOJRXMQZ-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 126.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.07
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2-chloro-3-(hydroxymethyl)-5-methylbenzenesulfonamide?

The IUPAC name of N-[3-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2-chloro-3-(hydroxymethyl)-5-methylbenzenesulfonamide (CID 170394806) is N-[3-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2-chloro-3-(hydroxymethyl)-5-methylbenzenesulfonamide.

What is the SMILES notation for N-[3-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2-chloro-3-(hydroxymethyl)-5-methylbenzenesulfonamide?

The canonical SMILES for N-[3-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2-chloro-3-(hydroxymethyl)-5-methylbenzenesulfonamide is Cc1cc(CO)c(Cl)c(S(=O)(=O)Nc2cccc(-c3cn(C4CCN(C)CC4)c4ncnc(N)c34)c2F)c1.

What is the InChIKey of N-[3-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2-chloro-3-(hydroxymethyl)-5-methylbenzenesulfonamide?

The InChIKey is KXAMSHGOJRXMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN6O3S/c1-15-10-16(13-35)23(27)21(11-15)38(36,37)32-20-5-3-4-18(24(20)28)19-12-34(17-6-8-33(2)9-7-17)26-22(19)25(29)30-14-31-26/h3-5,10-12,14,17,32,35H,6-9,13H2,1-2H3,(H2,29,30,31).

What are the key properties of N-[3-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2-chloro-3-(hydroxymethyl)-5-methylbenzenesulfonamide?

N-[3-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2-chloro-3-(hydroxymethyl)-5-methylbenzenesulfonamide has a molecular weight of 559.07 g/mol, XLogP of 4.34, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2-chloro-3-(hydroxymethyl)-5-methylbenzenesulfonamide is sourced from PubChem (CID 170394806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).