2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3-methoxypropanamide

C30H36FN7O4S — CID 135240440

IUPAC2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3-methoxypropanamide
SMILESCOCC(C(=O)Nc1cccc2c(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3C)c[nH]c12)N1C[C@@H](C)N[C@H](C)C1
InChIInChI=1S/C30H36FN7O4S/c1-17-12-33-30(36-22-9-7-11-25(26(22)31)43(5,40)41)37-27(17)21-13-32-28-20(21)8-6-10-23(28)35-29(39)24(16-42-4)38-14-18(2)34-19(3)15-38/h6-13,18-19,24,32,34H,14-16H2,1-5H3,(H,35,39)(H,33,36,37)/t18-,19-,24?/m1/s1
InChIKeySOVJEVPWSAQNKB-AHTUAUCYSA-N
MW609.73 g/mol
LogP3.86
Rot. Bonds9

About 2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3-methoxypropanamide

2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3-methoxypropanamide (PubChem CID 135240440) has the molecular formula C30H36FN7O4S and a molecular weight of 609.73 g/mol. Its IUPAC name is 2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3-methoxypropanamide.

Molecular Properties

Compound Name2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3-methoxypropanamide
PubChem CID135240440
Molecular FormulaC30H36FN7O4S
Molecular Weight609.73 g/mol
Exact Mass609.25
IUPAC Name2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3-methoxypropanamide
SMILESCOCC(C(=O)Nc1cccc2c(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3C)c[nH]c12)N1C[C@@H](C)N[C@H](C)C1
InChIInChI=1S/C30H36FN7O4S/c1-17-12-33-30(36-22-9-7-11-25(26(22)31)43(5,40)41)37-27(17)21-13-32-28-20(21)8-6-10-23(28)35-29(39)24(16-42-4)38-14-18(2)34-19(3)15-38/h6-13,18-19,24,32,34H,14-16H2,1-5H3,(H,35,39)(H,33,36,37)/t18-,19-,24?/m1/s1
InChIKeySOVJEVPWSAQNKB-AHTUAUCYSA-N
XLogP3.86
TPSA141.34 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.73
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3-methoxypropanamide?
The IUPAC name of 2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3-methoxypropanamide (CID 135240440) is 2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3-methoxypropanamide.
What is the SMILES notation for 2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3-methoxypropanamide?
The canonical SMILES for 2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3-methoxypropanamide is COCC(C(=O)Nc1cccc2c(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3C)c[nH]c12)N1C[C@@H](C)N[C@H](C)C1.
What is the InChIKey of 2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3-methoxypropanamide?
The InChIKey is SOVJEVPWSAQNKB-AHTUAUCYSA-N. The full InChI is InChI=1S/C30H36FN7O4S/c1-17-12-33-30(36-22-9-7-11-25(26(22)31)43(5,40)41)37-27(17)21-13-32-28-20(21)8-6-10-23(28)35-29(39)24(16-42-4)38-14-18(2)34-19(3)15-38/h6-13,18-19,24,32,34H,14-16H2,1-5H3,(H,35,39)(H,33,36,37)/t18-,19-,24?/m1/s1.
What are the key properties of 2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3-methoxypropanamide?
2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3-methoxypropanamide has a molecular weight of 609.73 g/mol, XLogP of 3.86, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3-methoxypropanamide is sourced from PubChem (CID 135240440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).