N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-(4-propan-2-ylphenyl)acetamide

C33H37N5O4S — CID 43821820

IUPACN-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-(4-propan-2-ylphenyl)acetamide
SMILESCOc1ccc(NC(=O)C(c2ccc(C(C)C)cc2)N(Cc2cccnc2)C(=O)CSc2nc(C)cc(C)n2)c(OC)c1
InChIInChI=1S/C33H37N5O4S/c1-21(2)25-9-11-26(12-10-25)31(32(40)37-28-14-13-27(41-5)17-29(28)42-6)38(19-24-8-7-15-34-18-24)30(39)20-43-33-35-22(3)16-23(4)36-33/h7-18,21,31H,19-20H2,1-6H3,(H,37,40)
InChIKeyZRKIKQDLHRGZHB-UHFFFAOYSA-N
MW599.76 g/mol
LogP6.13
Rot. Bonds12

About N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-(4-propan-2-ylphenyl)acetamide

N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-(4-propan-2-ylphenyl)acetamide (PubChem CID 43821820) has the molecular formula C33H37N5O4S and a molecular weight of 599.76 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-(4-propan-2-ylphenyl)acetamide
PubChem CID43821820
Molecular FormulaC33H37N5O4S
Molecular Weight599.76 g/mol
Exact Mass599.26
IUPAC NameN-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-(4-propan-2-ylphenyl)acetamide
SMILESCOc1ccc(NC(=O)C(c2ccc(C(C)C)cc2)N(Cc2cccnc2)C(=O)CSc2nc(C)cc(C)n2)c(OC)c1
InChIInChI=1S/C33H37N5O4S/c1-21(2)25-9-11-26(12-10-25)31(32(40)37-28-14-13-27(41-5)17-29(28)42-6)38(19-24-8-7-15-34-18-24)30(39)20-43-33-35-22(3)16-23(4)36-33/h7-18,21,31H,19-20H2,1-6H3,(H,37,40)
InChIKeyZRKIKQDLHRGZHB-UHFFFAOYSA-N
XLogP6.13
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.76
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(4-propan-2-ylphenyl)acetamide
CID 43821734
2-[benzyl-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)acetamide
CID 43821720
N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]-2-(4-methylphenyl)acetamide
CID 43821785
(2S)-N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(4-methoxyphenyl)acetamide
CID 98203513
N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-2-(3-methoxyphenyl)acetamide
CID 43821870
N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 43821739
2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-(4-methoxyphenyl)-N-(4-morpholin-4-ylphenyl)acetamide
CID 43822105
2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)-2-(4-propan-2-ylphenyl)acetamide
CID 43821499
N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]-3-methylbutanamide
CID 43821727
(2R)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-(1H-indol-3-yl)-N-(4-methoxyphenyl)acetamide
CID 1492209
(2S)-N-[4-(dimethylamino)phenyl]-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-(4-methylphenyl)acetamide
CID 1490601
N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 43821726

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-(4-propan-2-ylphenyl)acetamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-(4-propan-2-ylphenyl)acetamide (CID 43821820) is N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-(4-propan-2-ylphenyl)acetamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-(4-propan-2-ylphenyl)acetamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-(4-propan-2-ylphenyl)acetamide is COc1ccc(NC(=O)C(c2ccc(C(C)C)cc2)N(Cc2cccnc2)C(=O)CSc2nc(C)cc(C)n2)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-(4-propan-2-ylphenyl)acetamide?
The InChIKey is ZRKIKQDLHRGZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O4S/c1-21(2)25-9-11-26(12-10-25)31(32(40)37-28-14-13-27(41-5)17-29(28)42-6)38(19-24-8-7-15-34-18-24)30(39)20-43-33-35-22(3)16-23(4)36-33/h7-18,21,31H,19-20H2,1-6H3,(H,37,40).
What are the key properties of N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-(4-propan-2-ylphenyl)acetamide?
N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-(4-propan-2-ylphenyl)acetamide has a molecular weight of 599.76 g/mol, XLogP of 6.13, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]-2-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 43821820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).