(2R)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]propanamide

C29H34FN7O4S — CID 135240314

About (2R)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]propanamide

(2R)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]propanamide (PubChem CID 135240314) has the molecular formula C29H34FN7O4S and a molecular weight of 595.70 g/mol. Its IUPAC name is (2R)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]propanamide.

Molecular Properties

• Compound Name: (2R)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]propanamide
• PubChem CID: 135240314
• Molecular Formula: C29H34FN7O4S
• Molecular Weight: 595.70 g/mol
• Exact Mass: 595.24
• IUPAC Name: (2R)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]propanamide
• SMILES: Cc1cnc(Nc2cccc(S(C)(=O)=O)c2F)nc1-c1c[nH]c2c(NC(=O)[C@@H](C)N3CCN(CCO)CC3)cccc12
• InChI: InChI=1S/C29H34FN7O4S/c1-18-16-32-29(34-22-7-5-9-24(25(22)30)42(3,40)41)35-26(18)21-17-31-27-20(21)6-4-8-23(27)33-28(39)19(2)37-12-10-36(11-13-37)14-15-38/h4-9,16-17,19,31,38H,10-15H2,1-3H3,(H,33,39)(H,32,34,35)/t19-/m1/s1
• InChIKey: YWDLVFKNFPKVHE-LJQANCHMSA-N
• XLogP: 3.16
• TPSA: 143.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.70
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]propanamide?

The IUPAC name of (2R)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]propanamide (CID 135240314) is (2R)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]propanamide.

What is the SMILES notation for (2R)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]propanamide?

The canonical SMILES for (2R)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]propanamide is Cc1cnc(Nc2cccc(S(C)(=O)=O)c2F)nc1-c1c[nH]c2c(NC(=O)[C@@H](C)N3CCN(CCO)CC3)cccc12.

What is the InChIKey of (2R)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]propanamide?

The InChIKey is YWDLVFKNFPKVHE-LJQANCHMSA-N. The full InChI is InChI=1S/C29H34FN7O4S/c1-18-16-32-29(34-22-7-5-9-24(25(22)30)42(3,40)41)35-26(18)21-17-31-27-20(21)6-4-8-23(27)33-28(39)19(2)37-12-10-36(11-13-37)14-15-38/h4-9,16-17,19,31,38H,10-15H2,1-3H3,(H,33,39)(H,32,34,35)/t19-/m1/s1.

What are the key properties of (2R)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]propanamide?

(2R)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]propanamide has a molecular weight of 595.70 g/mol, XLogP of 3.16, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]propanamide is sourced from PubChem (CID 135240314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).