4-[[5-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide

C19H29N7O2S — CID 19138203

IUPAC4-[[5-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Nc2ncnc(N3CCN(C)CC3)c2N)cc1
InChIInChI=1S/C19H29N7O2S/c1-4-26(5-2)29(27,28)16-8-6-15(7-9-16)23-18-17(20)19(22-14-21-18)25-12-10-24(3)11-13-25/h6-9,14H,4-5,10-13,20H2,1-3H3,(H,21,22,23)
InChIKeyKDZOODRTDZRUFG-UHFFFAOYSA-N
MW419.56 g/mol
LogP1.58
Rot. Bonds7

About 4-[[5-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide

4-[[5-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide (PubChem CID 19138203) has the molecular formula C19H29N7O2S and a molecular weight of 419.56 g/mol. Its IUPAC name is 4-[[5-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[5-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
PubChem CID19138203
Molecular FormulaC19H29N7O2S
Molecular Weight419.56 g/mol
Exact Mass419.21
IUPAC Name4-[[5-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(Nc2ncnc(N3CCN(C)CC3)c2N)cc1
InChIInChI=1S/C19H29N7O2S/c1-4-26(5-2)29(27,28)16-8-6-15(7-9-16)23-18-17(20)19(22-14-21-18)25-12-10-24(3)11-13-25/h6-9,14H,4-5,10-13,20H2,1-3H3,(H,21,22,23)
InChIKeyKDZOODRTDZRUFG-UHFFFAOYSA-N
XLogP1.58
TPSA107.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.56
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[5-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide with MolForge

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Related Compounds

N-[4-[[5-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]acetamide
CID 19138291
N,N-diethyl-4-[[6-(4-ethylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]benzenesulfonamide
CID 23490287
4-[[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 22546622
4-[[5-amino-6-(2-bromoanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 19145290
4-[[5-amino-6-(3-methylanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 19145292
4-[[5-amino-6-(hexadecylamino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 19142378
4-[[5-amino-6-(2,5-dichloroanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 19145279
4-[[5-amino-6-(3,5-dimethylphenoxy)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 22540736
4-[[5-amino-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 19145397
4-[[5-amino-6-(2-methoxyphenoxy)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 19145392
4-N-(3-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine
CID 19138227
4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-N,N-diethylbenzenesulfonamide
CID 135568319

Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 4-[[5-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide (CID 19138203) is 4-[[5-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 4-[[5-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 4-[[5-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(Nc2ncnc(N3CCN(C)CC3)c2N)cc1.
What is the InChIKey of 4-[[5-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide?
The InChIKey is KDZOODRTDZRUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N7O2S/c1-4-26(5-2)29(27,28)16-8-6-15(7-9-16)23-18-17(20)19(22-14-21-18)25-12-10-24(3)11-13-25/h6-9,14H,4-5,10-13,20H2,1-3H3,(H,21,22,23).
What are the key properties of 4-[[5-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide?
4-[[5-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide has a molecular weight of 419.56 g/mol, XLogP of 1.58, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 19138203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).