2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-2-(3-fluorophenyl)-N-(4-methoxyphenyl)acetamide

C30H28F2N4O3S — CID 43821586

IUPAC2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-2-(3-fluorophenyl)-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)C(c2cccc(F)c2)N(Cc2ccc(F)cc2)C(=O)CSc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C30H28F2N4O3S/c1-19-15-20(2)34-30(33-19)40-18-27(37)36(17-21-7-9-23(31)10-8-21)28(22-5-4-6-24(32)16-22)29(38)35-25-11-13-26(39-3)14-12-25/h4-16,28H,17-18H2,1-3H3,(H,35,38)
InChIKeyHFMFRCYFCKSNDJ-UHFFFAOYSA-N
MW562.64 g/mol
LogP5.88
Rot. Bonds10

About 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-2-(3-fluorophenyl)-N-(4-methoxyphenyl)acetamide

2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-2-(3-fluorophenyl)-N-(4-methoxyphenyl)acetamide (PubChem CID 43821586) has the molecular formula C30H28F2N4O3S and a molecular weight of 562.64 g/mol. Its IUPAC name is 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-2-(3-fluorophenyl)-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-2-(3-fluorophenyl)-N-(4-methoxyphenyl)acetamide
PubChem CID43821586
Molecular FormulaC30H28F2N4O3S
Molecular Weight562.64 g/mol
Exact Mass562.19
IUPAC Name2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-2-(3-fluorophenyl)-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)C(c2cccc(F)c2)N(Cc2ccc(F)cc2)C(=O)CSc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C30H28F2N4O3S/c1-19-15-20(2)34-30(33-19)40-18-27(37)36(17-21-7-9-23(31)10-8-21)28(22-5-4-6-24(32)16-22)29(38)35-25-11-13-26(39-3)14-12-25/h4-16,28H,17-18H2,1-3H3,(H,35,38)
InChIKeyHFMFRCYFCKSNDJ-UHFFFAOYSA-N
XLogP5.88
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.64
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-2-(3-fluorophenyl)-N-(4-methoxyphenyl)acetamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]-2-(3-fluorophenyl)acetamide
CID 43821645
2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(3-methoxyphenyl)-N-(4-methoxyphenyl)acetamide
CID 43821502
N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-2-(3-methoxyphenyl)acetamide
CID 43821870
2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)-2-(4-propan-2-ylphenyl)acetamide
CID 43821499
N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-2-(4-fluorophenyl)acetamide
CID 4181708
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(3-fluorophenyl)acetamide
CID 1492015
(2R)-N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(4-fluorophenyl)acetamide
CID 2721823
2-[(4-chlorophenyl)methyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-N-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 4161325
N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(2-fluorophenyl)methyl]amino]-2-(3-methoxyphenyl)acetamide
CID 43821633
2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(3-fluorophenyl)-N-(4-methoxyphenyl)acetamide
CID 43819548
2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)butanamide
CID 43821492
2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 43822126

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-2-(3-fluorophenyl)-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-2-(3-fluorophenyl)-N-(4-methoxyphenyl)acetamide (CID 43821586) is 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-2-(3-fluorophenyl)-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-2-(3-fluorophenyl)-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-2-(3-fluorophenyl)-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)C(c2cccc(F)c2)N(Cc2ccc(F)cc2)C(=O)CSc2nc(C)cc(C)n2)cc1.
What is the InChIKey of 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-2-(3-fluorophenyl)-N-(4-methoxyphenyl)acetamide?
The InChIKey is HFMFRCYFCKSNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N4O3S/c1-19-15-20(2)34-30(33-19)40-18-27(37)36(17-21-7-9-23(31)10-8-21)28(22-5-4-6-24(32)16-22)29(38)35-25-11-13-26(39-3)14-12-25/h4-16,28H,17-18H2,1-3H3,(H,35,38).
What are the key properties of 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-2-(3-fluorophenyl)-N-(4-methoxyphenyl)acetamide?
2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-2-(3-fluorophenyl)-N-(4-methoxyphenyl)acetamide has a molecular weight of 562.64 g/mol, XLogP of 5.88, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-2-(3-fluorophenyl)-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 43821586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).