4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide

C24H27N5O3S — CID 108736256

IUPAC4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide
SMILESCc1cc(C)nc(Nc2ccc(C(=O)NCc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)n1
InChIInChI=1S/C24H27N5O3S/c1-17-15-18(2)27-24(26-17)28-21-9-7-20(8-10-21)23(30)25-16-19-5-11-22(12-6-19)33(31,32)29-13-3-4-14-29/h5-12,15H,3-4,13-14,16H2,1-2H3,(H,25,30)(H,26,27,28)
InChIKeyYUPLMDLVBMYIJS-UHFFFAOYSA-N
MW465.58 g/mol
LogP3.55
Rot. Bonds7

About 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide

4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide (PubChem CID 108736256) has the molecular formula C24H27N5O3S and a molecular weight of 465.58 g/mol. Its IUPAC name is 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide
PubChem CID108736256
Molecular FormulaC24H27N5O3S
Molecular Weight465.58 g/mol
Exact Mass465.18
IUPAC Name4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide
SMILESCc1cc(C)nc(Nc2ccc(C(=O)NCc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)n1
InChIInChI=1S/C24H27N5O3S/c1-17-15-18(2)27-24(26-17)28-21-9-7-20(8-10-21)23(30)25-16-19-5-11-22(12-6-19)33(31,32)29-13-3-4-14-29/h5-12,15H,3-4,13-14,16H2,1-2H3,(H,25,30)(H,26,27,28)
InChIKeyYUPLMDLVBMYIJS-UHFFFAOYSA-N
XLogP3.55
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 108807916
3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]benzamide
CID 108736122
N-[(4-methylphenyl)methyl]-4-piperidin-1-ylsulfonylbenzamide
CID 2694596
4-methylsulfanyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide
CID 78889639
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(4-fluorophenyl)methyl]benzamide
CID 108807948
N-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]methyl]-4-piperidin-1-ylsulfonylbenzamide
CID 22246071
N-[(4-pyrrolidin-1-ylphenyl)methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 35620277
N-(naphthalen-2-ylmethyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 94042960
1-(4,6-dimethylpyrimidin-2-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-4-carboxamide
CID 108736252
4-(5-methylpyrazol-1-yl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]benzamide
CID 18209836
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-4-piperidin-1-ylsulfonylbenzamide
CID 121122580
N-[[4-(diethylsulfamoyl)phenyl]methyl]-4-piperidin-1-ylsulfonylbenzamide
CID 24549133

Frequently Asked Questions

What is the IUPAC name of 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide?
The IUPAC name of 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide (CID 108736256) is 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide.
What is the SMILES notation for 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide?
The canonical SMILES for 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide is Cc1cc(C)nc(Nc2ccc(C(=O)NCc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)n1.
What is the InChIKey of 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide?
The InChIKey is YUPLMDLVBMYIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3S/c1-17-15-18(2)27-24(26-17)28-21-9-7-20(8-10-21)23(30)25-16-19-5-11-22(12-6-19)33(31,32)29-13-3-4-14-29/h5-12,15H,3-4,13-14,16H2,1-2H3,(H,25,30)(H,26,27,28).
What are the key properties of 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide?
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide has a molecular weight of 465.58 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide is sourced from PubChem (CID 108736256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).