(2S)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide

C28H33FN8O3S — CID 146498248

IUPAC(2S)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide
SMILESCC[C@@H](C(=O)Nc1nccc2c(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3C)c[nH]c12)N1CCN(C)CC1
InChIInChI=1S/C28H33FN8O3S/c1-5-21(37-13-11-36(3)12-14-37)27(38)35-26-25-18(9-10-30-26)19(16-31-25)24-17(2)15-32-28(34-24)33-20-7-6-8-22(23(20)29)41(4,39)40/h6-10,15-16,21,31H,5,11-14H2,1-4H3,(H,30,35,38)(H,32,33,34)/t21-/m0/s1
InChIKeyMIVJYUAIFSBBLF-NRFANRHFSA-N
MW580.69 g/mol
LogP3.58
Rot. Bonds8

About (2S)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide

(2S)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide (PubChem CID 146498248) has the molecular formula C28H33FN8O3S and a molecular weight of 580.69 g/mol. Its IUPAC name is (2S)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide.

Molecular Properties

Compound Name(2S)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide
PubChem CID146498248
Molecular FormulaC28H33FN8O3S
Molecular Weight580.69 g/mol
Exact Mass580.24
IUPAC Name(2S)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide
SMILESCC[C@@H](C(=O)Nc1nccc2c(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3C)c[nH]c12)N1CCN(C)CC1
InChIInChI=1S/C28H33FN8O3S/c1-5-21(37-13-11-36(3)12-14-37)27(38)35-26-25-18(9-10-30-26)19(16-31-25)24-17(2)15-32-28(34-24)33-20-7-6-8-22(23(20)29)41(4,39)40/h6-10,15-16,21,31H,5,11-14H2,1-4H3,(H,30,35,38)(H,32,33,34)/t21-/m0/s1
InChIKeyMIVJYUAIFSBBLF-NRFANRHFSA-N
XLogP3.58
TPSA136.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.69
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide with MolForge

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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-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide?
The IUPAC name of (2S)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide (CID 146498248) is (2S)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide.
What is the SMILES notation for (2S)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide?
The canonical SMILES for (2S)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide is CC[C@@H](C(=O)Nc1nccc2c(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3C)c[nH]c12)N1CCN(C)CC1.
What is the InChIKey of (2S)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide?
The InChIKey is MIVJYUAIFSBBLF-NRFANRHFSA-N. The full InChI is InChI=1S/C28H33FN8O3S/c1-5-21(37-13-11-36(3)12-14-37)27(38)35-26-25-18(9-10-30-26)19(16-31-25)24-17(2)15-32-28(34-24)33-20-7-6-8-22(23(20)29)41(4,39)40/h6-10,15-16,21,31H,5,11-14H2,1-4H3,(H,30,35,38)(H,32,33,34)/t21-/m0/s1.
What are the key properties of (2S)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide?
(2S)-N-[3-[2-(2-fluoro-3-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide has a molecular weight of 580.69 g/mol, XLogP of 3.58, 8 rotatable bonds, 3 hydrogen bond donors, and 9 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-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide is sourced from PubChem (CID 146498248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).