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

C33H33FN6O3 — CID 67318577

IUPAC3-[1-[[3-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrimidin-2-yl]-N,4-dimethylbenzamide
SMILESCNC(=O)c1ccc(C)c(-c2ncc(NC(=O)C(C)NC)c(=O)n2Cc2cccc(-n3cc(C)c4cc(F)ccc43)c2)c1
InChIInChI=1S/C33H33FN6O3/c1-19-9-10-23(32(42)36-5)14-27(19)30-37-16-28(38-31(41)21(3)35-4)33(43)40(30)18-22-7-6-8-25(13-22)39-17-20(2)26-15-24(34)11-12-29(26)39/h6-17,21,35H,18H2,1-5H3,(H,36,42)(H,38,41)
InChIKeyKXSMMDSGVJYDHU-UHFFFAOYSA-N
MW580.66 g/mol
LogP4.56
Rot. Bonds8

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

3-[1-[[3-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrimidin-2-yl]-N,4-dimethylbenzamide (PubChem CID 67318577) has the molecular formula C33H33FN6O3 and a molecular weight of 580.66 g/mol. Its IUPAC name is 3-[1-[[3-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrimidin-2-yl]-N,4-dimethylbenzamide.

Molecular Properties

Compound Name3-[1-[[3-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrimidin-2-yl]-N,4-dimethylbenzamide
PubChem CID67318577
Molecular FormulaC33H33FN6O3
Molecular Weight580.66 g/mol
Exact Mass580.26
IUPAC Name3-[1-[[3-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrimidin-2-yl]-N,4-dimethylbenzamide
SMILESCNC(=O)c1ccc(C)c(-c2ncc(NC(=O)C(C)NC)c(=O)n2Cc2cccc(-n3cc(C)c4cc(F)ccc43)c2)c1
InChIInChI=1S/C33H33FN6O3/c1-19-9-10-23(32(42)36-5)14-27(19)30-37-16-28(38-31(41)21(3)35-4)33(43)40(30)18-22-7-6-8-25(13-22)39-17-20(2)26-15-24(34)11-12-29(26)39/h6-17,21,35H,18H2,1-5H3,(H,36,42)(H,38,41)
InChIKeyKXSMMDSGVJYDHU-UHFFFAOYSA-N
XLogP4.56
TPSA110.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.66
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[1-[[3-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrimidin-2-yl]-N,4-dimethylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrimidin-2-yl]-N,4-dimethylbenzamide?
The IUPAC name of 3-[1-[[3-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrimidin-2-yl]-N,4-dimethylbenzamide (CID 67318577) is 3-[1-[[3-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrimidin-2-yl]-N,4-dimethylbenzamide.
What is the SMILES notation for 3-[1-[[3-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrimidin-2-yl]-N,4-dimethylbenzamide?
The canonical SMILES for 3-[1-[[3-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrimidin-2-yl]-N,4-dimethylbenzamide is CNC(=O)c1ccc(C)c(-c2ncc(NC(=O)C(C)NC)c(=O)n2Cc2cccc(-n3cc(C)c4cc(F)ccc43)c2)c1.
What is the InChIKey of 3-[1-[[3-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrimidin-2-yl]-N,4-dimethylbenzamide?
The InChIKey is KXSMMDSGVJYDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN6O3/c1-19-9-10-23(32(42)36-5)14-27(19)30-37-16-28(38-31(41)21(3)35-4)33(43)40(30)18-22-7-6-8-25(13-22)39-17-20(2)26-15-24(34)11-12-29(26)39/h6-17,21,35H,18H2,1-5H3,(H,36,42)(H,38,41).
What are the key properties of 3-[1-[[3-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrimidin-2-yl]-N,4-dimethylbenzamide?
3-[1-[[3-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrimidin-2-yl]-N,4-dimethylbenzamide has a molecular weight of 580.66 g/mol, XLogP of 4.56, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[3-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrimidin-2-yl]-N,4-dimethylbenzamide is sourced from PubChem (CID 67318577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).