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

C20H23N7O2S — CID 71456726

IUPAC3-[[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCN1CCN(c2cc(-c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)ccn2)CC1
InChIInChI=1S/C20H23N7O2S/c1-26-9-11-27(12-10-26)19-13-15(5-7-22-19)18-6-8-23-20(25-18)24-16-3-2-4-17(14-16)30(21,28)29/h2-8,13-14H,9-12H2,1H3,(H2,21,28,29)(H,23,24,25)
InChIKeyWWIORRXZBVZYMW-UHFFFAOYSA-N
MW425.52 g/mol
LogP1.68
Rot. Bonds5

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

3-[[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 71456726) has the molecular formula C20H23N7O2S and a molecular weight of 425.52 g/mol. Its IUPAC name is 3-[[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID71456726
Molecular FormulaC20H23N7O2S
Molecular Weight425.52 g/mol
Exact Mass425.16
IUPAC Name3-[[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCN1CCN(c2cc(-c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)ccn2)CC1
InChIInChI=1S/C20H23N7O2S/c1-26-9-11-27(12-10-26)19-13-15(5-7-22-19)18-6-8-23-20(25-18)24-16-3-2-4-17(14-16)30(21,28)29/h2-8,13-14H,9-12H2,1H3,(H2,21,28,29)(H,23,24,25)
InChIKeyWWIORRXZBVZYMW-UHFFFAOYSA-N
XLogP1.68
TPSA117.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.52
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrimidin-2-yl]amino]benzenesulfonamide (CID 71456726) is 3-[[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrimidin-2-yl]amino]benzenesulfonamide is CN1CCN(c2cc(-c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)ccn2)CC1.
What is the InChIKey of 3-[[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is WWIORRXZBVZYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O2S/c1-26-9-11-27(12-10-26)19-13-15(5-7-22-19)18-6-8-23-20(25-18)24-16-3-2-4-17(14-16)30(21,28)29/h2-8,13-14H,9-12H2,1H3,(H2,21,28,29)(H,23,24,25).
What are the key properties of 3-[[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrimidin-2-yl]amino]benzenesulfonamide?
3-[[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 425.52 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 71456726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).