3-[3-[5-[(1-ethylpiperidin-4-yl)-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide

C28H33F2N7O2S — CID 155089989

About 3-[3-[5-[(1-ethylpiperidin-4-yl)-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide

3-[3-[5-[(1-ethylpiperidin-4-yl)-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide (PubChem CID 155089989) has the molecular formula C28H33F2N7O2S and a molecular weight of 569.68 g/mol. Its IUPAC name is 3-[3-[5-[(1-ethylpiperidin-4-yl)-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: 3-[3-[5-[(1-ethylpiperidin-4-yl)-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide
• PubChem CID: 155089989
• Molecular Formula: C28H33F2N7O2S
• Molecular Weight: 569.68 g/mol
• Exact Mass: 569.24
• IUPAC Name: 3-[3-[5-[(1-ethylpiperidin-4-yl)-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide
• SMILES: CCN1CCC(N(C)c2ccc3c(n2)c(-c2cncnc2)cn3-c2c(F)ccc(CCCS(N)(=O)=O)c2F)CC1
• InChI: InChI=1S/C28H33F2N7O2S/c1-3-36-12-10-21(11-13-36)35(2)25-9-8-24-27(34-25)22(20-15-32-18-33-16-20)17-37(24)28-23(29)7-6-19(26(28)30)5-4-14-40(31,38)39/h6-9,15-18,21H,3-5,10-14H2,1-2H3,(H2,31,38,39)
• InChIKey: KLZSLHSNBXTEBQ-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 110.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.68
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-[(1-ethylpiperidin-4-yl)-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide?

The IUPAC name of 3-[3-[5-[(1-ethylpiperidin-4-yl)-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide (CID 155089989) is 3-[3-[5-[(1-ethylpiperidin-4-yl)-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide.

What is the SMILES notation for 3-[3-[5-[(1-ethylpiperidin-4-yl)-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide?

The canonical SMILES for 3-[3-[5-[(1-ethylpiperidin-4-yl)-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide is CCN1CCC(N(C)c2ccc3c(n2)c(-c2cncnc2)cn3-c2c(F)ccc(CCCS(N)(=O)=O)c2F)CC1.

What is the InChIKey of 3-[3-[5-[(1-ethylpiperidin-4-yl)-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide?

The InChIKey is KLZSLHSNBXTEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N7O2S/c1-3-36-12-10-21(11-13-36)35(2)25-9-8-24-27(34-25)22(20-15-32-18-33-16-20)17-37(24)28-23(29)7-6-19(26(28)30)5-4-14-40(31,38)39/h6-9,15-18,21H,3-5,10-14H2,1-2H3,(H2,31,38,39).

What are the key properties of 3-[3-[5-[(1-ethylpiperidin-4-yl)-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide?

3-[3-[5-[(1-ethylpiperidin-4-yl)-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide has a molecular weight of 569.68 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[5-[(1-ethylpiperidin-4-yl)-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 155089989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).