3-[1-[[6-(5-fluoro-3-methylindol-1-yl)-2-methylpyrimidin-4-yl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N,N-dimethylbenzamide

C32H33FN8O3 — CID 67318223

IUPAC3-[1-[[6-(5-fluoro-3-methylindol-1-yl)-2-methylpyrimidin-4-yl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N,N-dimethylbenzamide
SMILESCNC(C)C(=O)Nc1ncc(-c2cccc(C(=O)N(C)C)c2)n(Cc2cc(-n3cc(C)c4cc(F)ccc43)nc(C)n2)c1=O
InChIInChI=1S/C32H33FN8O3/c1-18-16-40(26-11-10-23(33)13-25(18)26)28-14-24(36-20(3)37-28)17-41-27(21-8-7-9-22(12-21)31(43)39(5)6)15-35-29(32(41)44)38-30(42)19(2)34-4/h7-16,19,34H,17H2,1-6H3,(H,35,38,42)
InChIKeyMSLROFHQEXSWCW-UHFFFAOYSA-N
MW596.67 g/mol
LogP3.70
Rot. Bonds8

About 3-[1-[[6-(5-fluoro-3-methylindol-1-yl)-2-methylpyrimidin-4-yl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N,N-dimethylbenzamide

3-[1-[[6-(5-fluoro-3-methylindol-1-yl)-2-methylpyrimidin-4-yl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N,N-dimethylbenzamide (PubChem CID 67318223) has the molecular formula C32H33FN8O3 and a molecular weight of 596.67 g/mol. Its IUPAC name is 3-[1-[[6-(5-fluoro-3-methylindol-1-yl)-2-methylpyrimidin-4-yl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[1-[[6-(5-fluoro-3-methylindol-1-yl)-2-methylpyrimidin-4-yl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N,N-dimethylbenzamide
PubChem CID67318223
Molecular FormulaC32H33FN8O3
Molecular Weight596.67 g/mol
Exact Mass596.27
IUPAC Name3-[1-[[6-(5-fluoro-3-methylindol-1-yl)-2-methylpyrimidin-4-yl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N,N-dimethylbenzamide
SMILESCNC(C)C(=O)Nc1ncc(-c2cccc(C(=O)N(C)C)c2)n(Cc2cc(-n3cc(C)c4cc(F)ccc43)nc(C)n2)c1=O
InChIInChI=1S/C32H33FN8O3/c1-18-16-40(26-11-10-23(33)13-25(18)26)28-14-24(36-20(3)37-28)17-41-27(21-8-7-9-22(12-21)31(43)39(5)6)15-35-29(32(41)44)38-30(42)19(2)34-4/h7-16,19,34H,17H2,1-6H3,(H,35,38,42)
InChIKeyMSLROFHQEXSWCW-UHFFFAOYSA-N
XLogP3.70
TPSA127.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.67
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[6-(5-fluoro-3-methylindol-1-yl)-2-methylpyrimidin-4-yl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[1-[[6-(5-fluoro-3-methylindol-1-yl)-2-methylpyrimidin-4-yl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N,N-dimethylbenzamide (CID 67318223) is 3-[1-[[6-(5-fluoro-3-methylindol-1-yl)-2-methylpyrimidin-4-yl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[1-[[6-(5-fluoro-3-methylindol-1-yl)-2-methylpyrimidin-4-yl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[1-[[6-(5-fluoro-3-methylindol-1-yl)-2-methylpyrimidin-4-yl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N,N-dimethylbenzamide is CNC(C)C(=O)Nc1ncc(-c2cccc(C(=O)N(C)C)c2)n(Cc2cc(-n3cc(C)c4cc(F)ccc43)nc(C)n2)c1=O.
What is the InChIKey of 3-[1-[[6-(5-fluoro-3-methylindol-1-yl)-2-methylpyrimidin-4-yl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N,N-dimethylbenzamide?
The InChIKey is MSLROFHQEXSWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN8O3/c1-18-16-40(26-11-10-23(33)13-25(18)26)28-14-24(36-20(3)37-28)17-41-27(21-8-7-9-22(12-21)31(43)39(5)6)15-35-29(32(41)44)38-30(42)19(2)34-4/h7-16,19,34H,17H2,1-6H3,(H,35,38,42).
What are the key properties of 3-[1-[[6-(5-fluoro-3-methylindol-1-yl)-2-methylpyrimidin-4-yl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N,N-dimethylbenzamide?
3-[1-[[6-(5-fluoro-3-methylindol-1-yl)-2-methylpyrimidin-4-yl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N,N-dimethylbenzamide has a molecular weight of 596.67 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[6-(5-fluoro-3-methylindol-1-yl)-2-methylpyrimidin-4-yl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrazin-2-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 67318223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).