6-bromo-N-[5-(2,2-difluoroethoxy)-4-methoxy-6-methylpyrimidin-2-yl]-7-pyrimidin-2-yl-1H-indole-3-sulfinamide;ethane

C22H23BrF2N6O3S — CID 170742516

About 6-bromo-N-[5-(2,2-difluoroethoxy)-4-methoxy-6-methylpyrimidin-2-yl]-7-pyrimidin-2-yl-1H-indole-3-sulfinamide;ethane

6-bromo-N-[5-(2,2-difluoroethoxy)-4-methoxy-6-methylpyrimidin-2-yl]-7-pyrimidin-2-yl-1H-indole-3-sulfinamide;ethane (PubChem CID 170742516) has the molecular formula C22H23BrF2N6O3S and a molecular weight of 569.43 g/mol. Its IUPAC name is 6-bromo-N-[5-(2,2-difluoroethoxy)-4-methoxy-6-methylpyrimidin-2-yl]-7-pyrimidin-2-yl-1H-indole-3-sulfinamide;ethane.

Molecular Properties

• Compound Name: 6-bromo-N-[5-(2,2-difluoroethoxy)-4-methoxy-6-methylpyrimidin-2-yl]-7-pyrimidin-2-yl-1H-indole-3-sulfinamide;ethane
• PubChem CID: 170742516
• Molecular Formula: C22H23BrF2N6O3S
• Molecular Weight: 569.43 g/mol
• Exact Mass: 568.07
• IUPAC Name: 6-bromo-N-[5-(2,2-difluoroethoxy)-4-methoxy-6-methylpyrimidin-2-yl]-7-pyrimidin-2-yl-1H-indole-3-sulfinamide;ethane
• SMILES: CC.COc1nc(NS(=O)c2c[nH]c3c(-c4ncccn4)c(Br)ccc23)nc(C)c1OCC(F)F
• InChI: InChI=1S/C20H17BrF2N6O3S.C2H6/c1-10-17(32-9-14(22)23)19(31-2)28-20(27-10)29-33(30)13-8-26-16-11(13)4-5-12(21)15(16)18-24-6-3-7-25-18;1-2/h3-8,14,26H,9H2,1-2H3,(H,27,28,29);1-2H3
• InChIKey: JXZTYFDORUOBSY-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 114.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.43
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[5-(2,2-difluoroethoxy)-4-methoxy-6-methylpyrimidin-2-yl]-7-pyrimidin-2-yl-1H-indole-3-sulfinamide;ethane?

The IUPAC name of 6-bromo-N-[5-(2,2-difluoroethoxy)-4-methoxy-6-methylpyrimidin-2-yl]-7-pyrimidin-2-yl-1H-indole-3-sulfinamide;ethane (CID 170742516) is 6-bromo-N-[5-(2,2-difluoroethoxy)-4-methoxy-6-methylpyrimidin-2-yl]-7-pyrimidin-2-yl-1H-indole-3-sulfinamide;ethane.

What is the SMILES notation for 6-bromo-N-[5-(2,2-difluoroethoxy)-4-methoxy-6-methylpyrimidin-2-yl]-7-pyrimidin-2-yl-1H-indole-3-sulfinamide;ethane?

The canonical SMILES for 6-bromo-N-[5-(2,2-difluoroethoxy)-4-methoxy-6-methylpyrimidin-2-yl]-7-pyrimidin-2-yl-1H-indole-3-sulfinamide;ethane is CC.COc1nc(NS(=O)c2c[nH]c3c(-c4ncccn4)c(Br)ccc23)nc(C)c1OCC(F)F.

What is the InChIKey of 6-bromo-N-[5-(2,2-difluoroethoxy)-4-methoxy-6-methylpyrimidin-2-yl]-7-pyrimidin-2-yl-1H-indole-3-sulfinamide;ethane?

The InChIKey is JXZTYFDORUOBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrF2N6O3S.C2H6/c1-10-17(32-9-14(22)23)19(31-2)28-20(27-10)29-33(30)13-8-26-16-11(13)4-5-12(21)15(16)18-24-6-3-7-25-18;1-2/h3-8,14,26H,9H2,1-2H3,(H,27,28,29);1-2H3.

What are the key properties of 6-bromo-N-[5-(2,2-difluoroethoxy)-4-methoxy-6-methylpyrimidin-2-yl]-7-pyrimidin-2-yl-1H-indole-3-sulfinamide;ethane?

6-bromo-N-[5-(2,2-difluoroethoxy)-4-methoxy-6-methylpyrimidin-2-yl]-7-pyrimidin-2-yl-1H-indole-3-sulfinamide;ethane has a molecular weight of 569.43 g/mol, XLogP of 5.30, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-N-[5-(2,2-difluoroethoxy)-4-methoxy-6-methylpyrimidin-2-yl]-7-pyrimidin-2-yl-1H-indole-3-sulfinamide;ethane is sourced from PubChem (CID 170742516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).