3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide

C21H25N7O2S — CID 134131510

IUPAC3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCN1CCN(c2ccc(Nc3nccc(Nc4cccc(S(N)(=O)=O)c4)n3)cc2)CC1
InChIInChI=1S/C21H25N7O2S/c1-27-11-13-28(14-12-27)18-7-5-16(6-8-18)25-21-23-10-9-20(26-21)24-17-3-2-4-19(15-17)31(22,29)30/h2-10,15H,11-14H2,1H3,(H2,22,29,30)(H2,23,24,25,26)
InChIKeyLSQMEVXMJBSOCB-UHFFFAOYSA-N
MW439.55 g/mol
LogP2.36
Rot. Bonds6

About 3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide

3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 134131510) has the molecular formula C21H25N7O2S and a molecular weight of 439.55 g/mol. Its IUPAC name is 3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
PubChem CID134131510
Molecular FormulaC21H25N7O2S
Molecular Weight439.55 g/mol
Exact Mass439.18
IUPAC Name3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCN1CCN(c2ccc(Nc3nccc(Nc4cccc(S(N)(=O)=O)c4)n3)cc2)CC1
InChIInChI=1S/C21H25N7O2S/c1-27-11-13-28(14-12-27)18-7-5-16(6-8-18)25-21-23-10-9-20(26-21)24-17-3-2-4-19(15-17)31(22,29)30/h2-10,15H,11-14H2,1H3,(H2,22,29,30)(H2,23,24,25,26)
InChIKeyLSQMEVXMJBSOCB-UHFFFAOYSA-N
XLogP2.36
TPSA116.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.55
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide (CID 134131510) is 3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide is CN1CCN(c2ccc(Nc3nccc(Nc4cccc(S(N)(=O)=O)c4)n3)cc2)CC1.
What is the InChIKey of 3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is LSQMEVXMJBSOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O2S/c1-27-11-13-28(14-12-27)18-7-5-16(6-8-18)25-21-23-10-9-20(26-21)24-17-3-2-4-19(15-17)31(22,29)30/h2-10,15H,11-14H2,1H3,(H2,22,29,30)(H2,23,24,25,26).
What are the key properties of 3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 439.55 g/mol, XLogP of 2.36, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 134131510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).