3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]benzamide

C25H30N6O3S — CID 108736122

IUPAC3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]benzamide
SMILESCc1cc(C)nc(Nc2cccc(C(=O)NCc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)c2)n1
InChIInChI=1S/C25H30N6O3S/c1-18-15-19(2)28-25(27-18)29-22-6-4-5-21(16-22)24(32)26-17-20-7-9-23(10-8-20)35(33,34)31-13-11-30(3)12-14-31/h4-10,15-16H,11-14,17H2,1-3H3,(H,26,32)(H,27,28,29)
InChIKeyCZIAMCKPNPKAAM-UHFFFAOYSA-N
MW494.62 g/mol
LogP2.70
Rot. Bonds7

About 3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]benzamide

3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]benzamide (PubChem CID 108736122) has the molecular formula C25H30N6O3S and a molecular weight of 494.62 g/mol. Its IUPAC name is 3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]benzamide.

Molecular Properties

Compound Name3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]benzamide
PubChem CID108736122
Molecular FormulaC25H30N6O3S
Molecular Weight494.62 g/mol
Exact Mass494.21
IUPAC Name3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]benzamide
SMILESCc1cc(C)nc(Nc2cccc(C(=O)NCc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)c2)n1
InChIInChI=1S/C25H30N6O3S/c1-18-15-19(2)28-25(27-18)29-22-6-4-5-21(16-22)24(32)26-17-20-7-9-23(10-8-20)35(33,34)31-13-11-30(3)12-14-31/h4-10,15-16H,11-14,17H2,1-3H3,(H,26,32)(H,27,28,29)
InChIKeyCZIAMCKPNPKAAM-UHFFFAOYSA-N
XLogP2.70
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide
CID 108736256
methyl 3-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methylcarbamoyl]benzoate
CID 108736156
3-methyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-4-nitrobenzamide
CID 108736073
3-amino-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide
CID 119735910
N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-2-naphthalen-1-ylacetamide
CID 108736162
3-(4-methylpiperazin-1-yl)sulfonyl-N-[(4-morpholin-4-ylphenyl)methyl]benzamide
CID 50946670
3-methoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide
CID 108759230
N-[(2-chlorophenyl)methyl]-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 108792460
2-chloro-6-fluoro-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]benzamide
CID 108736084
3-fluoro-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide
CID 17248733
N-[(3-ethoxyphenyl)methyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 53286046
2-methyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-3-nitrobenzamide
CID 108736154

Frequently Asked Questions

What is the IUPAC name of 3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]benzamide?
The IUPAC name of 3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]benzamide (CID 108736122) is 3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]benzamide.
What is the SMILES notation for 3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]benzamide?
The canonical SMILES for 3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]benzamide is Cc1cc(C)nc(Nc2cccc(C(=O)NCc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)c2)n1.
What is the InChIKey of 3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]benzamide?
The InChIKey is CZIAMCKPNPKAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O3S/c1-18-15-19(2)28-25(27-18)29-22-6-4-5-21(16-22)24(32)26-17-20-7-9-23(10-8-20)35(33,34)31-13-11-30(3)12-14-31/h4-10,15-16H,11-14,17H2,1-3H3,(H,26,32)(H,27,28,29).
What are the key properties of 3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]benzamide?
3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]benzamide has a molecular weight of 494.62 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]benzamide is sourced from PubChem (CID 108736122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).