(2S)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide

C28H32FN7O3S — CID 135240341

IUPAC(2S)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide
SMILESCc1cnc(Nc2cccc(S(C)(=O)=O)c2F)nc1-c1c[nH]c2c(NC(=O)[C@H](C)N3CCN(C)CC3)cccc12
InChIInChI=1S/C28H32FN7O3S/c1-17-15-31-28(33-21-8-6-10-23(24(21)29)40(4,38)39)34-25(17)20-16-30-26-19(20)7-5-9-22(26)32-27(37)18(2)36-13-11-35(3)12-14-36/h5-10,15-16,18,30H,11-14H2,1-4H3,(H,32,37)(H,31,33,34)/t18-/m0/s1
InChIKeyQLSDFTJXPRAZBZ-SFHVURJKSA-N
MW565.68 g/mol
LogP3.79
Rot. Bonds7

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

(2S)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide (PubChem CID 135240341) has the molecular formula C28H32FN7O3S and a molecular weight of 565.68 g/mol. Its IUPAC name is (2S)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide
PubChem CID135240341
Molecular FormulaC28H32FN7O3S
Molecular Weight565.68 g/mol
Exact Mass565.23
IUPAC Name(2S)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide
SMILESCc1cnc(Nc2cccc(S(C)(=O)=O)c2F)nc1-c1c[nH]c2c(NC(=O)[C@H](C)N3CCN(C)CC3)cccc12
InChIInChI=1S/C28H32FN7O3S/c1-17-15-31-28(33-21-8-6-10-23(24(21)29)40(4,38)39)34-25(17)20-16-30-26-19(20)7-5-9-22(26)32-27(37)18(2)36-13-11-35(3)12-14-36/h5-10,15-16,18,30H,11-14H2,1-4H3,(H,32,37)(H,31,33,34)/t18-/m0/s1
InChIKeyQLSDFTJXPRAZBZ-SFHVURJKSA-N
XLogP3.79
TPSA123.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.68
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide?
The IUPAC name of (2S)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide (CID 135240341) is (2S)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide.
What is the SMILES notation for (2S)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide?
The canonical SMILES for (2S)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide is Cc1cnc(Nc2cccc(S(C)(=O)=O)c2F)nc1-c1c[nH]c2c(NC(=O)[C@H](C)N3CCN(C)CC3)cccc12.
What is the InChIKey of (2S)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide?
The InChIKey is QLSDFTJXPRAZBZ-SFHVURJKSA-N. The full InChI is InChI=1S/C28H32FN7O3S/c1-17-15-31-28(33-21-8-6-10-23(24(21)29)40(4,38)39)34-25(17)20-16-30-26-19(20)7-5-9-22(26)32-27(37)18(2)36-13-11-35(3)12-14-36/h5-10,15-16,18,30H,11-14H2,1-4H3,(H,32,37)(H,31,33,34)/t18-/m0/s1.
What are the key properties of (2S)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide?
(2S)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide has a molecular weight of 565.68 g/mol, XLogP of 3.79, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide is sourced from PubChem (CID 135240341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).