[4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]methanesulfonamide

C21H25ClN8O3S — CID 134586817

IUPAC[4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]methanesulfonamide
SMILESCN1CCN(c2nc(CNc3ncc(Cl)cn3)cc(Oc3ccc(CS(N)(=O)=O)cc3)n2)CC1
InChIInChI=1S/C21H25ClN8O3S/c1-29-6-8-30(9-7-29)21-27-17(13-26-20-24-11-16(22)12-25-20)10-19(28-21)33-18-4-2-15(3-5-18)14-34(23,31)32/h2-5,10-12H,6-9,13-14H2,1H3,(H2,23,31,32)(H,24,25,26)
InChIKeyLRFRFPXTINGVPP-UHFFFAOYSA-N
MW505.00 g/mol
LogP1.86
Rot. Bonds8

About [4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]methanesulfonamide

[4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]methanesulfonamide (PubChem CID 134586817) has the molecular formula C21H25ClN8O3S and a molecular weight of 505.00 g/mol. Its IUPAC name is [4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]methanesulfonamide.

Molecular Properties

Compound Name[4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]methanesulfonamide
PubChem CID134586817
Molecular FormulaC21H25ClN8O3S
Molecular Weight505.00 g/mol
Exact Mass504.15
IUPAC Name[4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]methanesulfonamide
SMILESCN1CCN(c2nc(CNc3ncc(Cl)cn3)cc(Oc3ccc(CS(N)(=O)=O)cc3)n2)CC1
InChIInChI=1S/C21H25ClN8O3S/c1-29-6-8-30(9-7-29)21-27-17(13-26-20-24-11-16(22)12-25-20)10-19(28-21)33-18-4-2-15(3-5-18)14-34(23,31)32/h2-5,10-12H,6-9,13-14H2,1H3,(H2,23,31,32)(H,24,25,26)
InChIKeyLRFRFPXTINGVPP-UHFFFAOYSA-N
XLogP1.86
TPSA139.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.00
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]methanesulfonamide?
The IUPAC name of [4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]methanesulfonamide (CID 134586817) is [4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]methanesulfonamide.
What is the SMILES notation for [4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]methanesulfonamide?
The canonical SMILES for [4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]methanesulfonamide is CN1CCN(c2nc(CNc3ncc(Cl)cn3)cc(Oc3ccc(CS(N)(=O)=O)cc3)n2)CC1.
What is the InChIKey of [4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]methanesulfonamide?
The InChIKey is LRFRFPXTINGVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN8O3S/c1-29-6-8-30(9-7-29)21-27-17(13-26-20-24-11-16(22)12-25-20)10-19(28-21)33-18-4-2-15(3-5-18)14-34(23,31)32/h2-5,10-12H,6-9,13-14H2,1H3,(H2,23,31,32)(H,24,25,26).
What are the key properties of [4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]methanesulfonamide?
[4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]methanesulfonamide has a molecular weight of 505.00 g/mol, XLogP of 1.86, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]methanesulfonamide is sourced from PubChem (CID 134586817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).