2-[[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfinic acid

C22H26N6O2S — CID 153351215

IUPAC2-[[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfinic acid
SMILESCN1CCN(Cc2ccc(Nc3nccc(Nc4ccccc4S(=O)O)n3)cc2)CC1
InChIInChI=1S/C22H26N6O2S/c1-27-12-14-28(15-13-27)16-17-6-8-18(9-7-17)24-22-23-11-10-21(26-22)25-19-4-2-3-5-20(19)31(29)30/h2-11H,12-16H2,1H3,(H,29,30)(H2,23,24,25,26)
InChIKeyNADZDUMLOBNGEQ-UHFFFAOYSA-N
MW438.56 g/mol
LogP3.29
Rot. Bonds7

About 2-[[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfinic acid

2-[[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfinic acid (PubChem CID 153351215) has the molecular formula C22H26N6O2S and a molecular weight of 438.56 g/mol. Its IUPAC name is 2-[[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfinic acid.

Molecular Properties

Compound Name2-[[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfinic acid
PubChem CID153351215
Molecular FormulaC22H26N6O2S
Molecular Weight438.56 g/mol
Exact Mass438.18
IUPAC Name2-[[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfinic acid
SMILESCN1CCN(Cc2ccc(Nc3nccc(Nc4ccccc4S(=O)O)n3)cc2)CC1
InChIInChI=1S/C22H26N6O2S/c1-27-12-14-28(15-13-27)16-17-6-8-18(9-7-17)24-22-23-11-10-21(26-22)25-19-4-2-3-5-20(19)31(29)30/h2-11H,12-16H2,1H3,(H,29,30)(H2,23,24,25,26)
InChIKeyNADZDUMLOBNGEQ-UHFFFAOYSA-N
XLogP3.29
TPSA93.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[2,6-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-2-yl]amino]benzonitrile
CID 129095867
2-[[4-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-5-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 146035879
4-[[4-[2,6-dimethyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]anilino]pyrimidin-2-yl]amino]benzonitrile
CID 129095869
4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]-2-N-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine
CID 166035542
3-[[2-[4-(4-benzylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4-(tert-butylamino)cyclobut-3-ene-1,2-dione
CID 87312367
methanesulfonic acid;4-methyl-1-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine
CID 174725368
2-N-(2-methylphenyl)-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112901856
dimethylamino-[2-[[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanol
CID 123570392
[1-[[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanol
CID 166035778
5-chloro-4-N-[2-(dimethylaminosulfanyl)phenyl]-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4-diamine
CID 155582828
4-[3-(4-chlorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine
CID 10435014
N-(1-benzylpiperidin-4-yl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide
CID 69118113

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfinic acid?
The IUPAC name of 2-[[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfinic acid (CID 153351215) is 2-[[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfinic acid.
What is the SMILES notation for 2-[[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfinic acid?
The canonical SMILES for 2-[[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfinic acid is CN1CCN(Cc2ccc(Nc3nccc(Nc4ccccc4S(=O)O)n3)cc2)CC1.
What is the InChIKey of 2-[[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfinic acid?
The InChIKey is NADZDUMLOBNGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2S/c1-27-12-14-28(15-13-27)16-17-6-8-18(9-7-17)24-22-23-11-10-21(26-22)25-19-4-2-3-5-20(19)31(29)30/h2-11H,12-16H2,1H3,(H,29,30)(H2,23,24,25,26).
What are the key properties of 2-[[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfinic acid?
2-[[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfinic acid has a molecular weight of 438.56 g/mol, XLogP of 3.29, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfinic acid is sourced from PubChem (CID 153351215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).