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N-methyl-N-[2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]methanesulfonamide

C17H29N7O3S — CID 122343492

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-methyl-N-[2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]methanesulfonamide
SMILESCN1CCN(c2cc(N3CCN(C(=O)CN(C)S(C)(=O)=O)CC3)ncn2)CC1
InChIInChI=1S/C17H29N7O3S/c1-20-4-6-22(7-5-20)15-12-16(19-14-18-15)23-8-10-24(11-9-23)17(25)13-21(2)28(3,26)27/h12,14H,4-11,13H2,1-3H3
InChIKeyTZDGYPNUVJQNMS-UHFFFAOYSA-N
MW411.53 g/mol
LogP-1.23
Rot. Bonds5

About N-methyl-N-[2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]methanesulfonamide

N-methyl-N-[2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]methanesulfonamide (PubChem CID 122343492) has the molecular formula C17H29N7O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is N-methyl-N-[2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]methanesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]methanesulfonamide
PubChem CID122343492
Molecular FormulaC17H29N7O3S
Molecular Weight411.53 g/mol
Exact Mass411.21
IUPAC NameN-methyl-N-[2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]methanesulfonamide
SMILESCN1CCN(c2cc(N3CCN(C(=O)CN(C)S(C)(=O)=O)CC3)ncn2)CC1
InChIInChI=1S/C17H29N7O3S/c1-20-4-6-22(7-5-20)15-12-16(19-14-18-15)23-8-10-24(11-9-23)17(25)13-21(2)28(3,26)27/h12,14H,4-11,13H2,1-3H3
InChIKeyTZDGYPNUVJQNMS-UHFFFAOYSA-N
XLogP-1.23
TPSA93.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 5-1.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]methanesulfonamide?
The IUPAC name of N-methyl-N-[2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]methanesulfonamide (CID 122343492) is N-methyl-N-[2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]methanesulfonamide.
What is the SMILES notation for N-methyl-N-[2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]methanesulfonamide?
The canonical SMILES for N-methyl-N-[2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]methanesulfonamide is CN1CCN(c2cc(N3CCN(C(=O)CN(C)S(C)(=O)=O)CC3)ncn2)CC1.
What is the InChIKey of N-methyl-N-[2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]methanesulfonamide?
The InChIKey is TZDGYPNUVJQNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N7O3S/c1-20-4-6-22(7-5-20)15-12-16(19-14-18-15)23-8-10-24(11-9-23)17(25)13-21(2)28(3,26)27/h12,14H,4-11,13H2,1-3H3.
What are the key properties of N-methyl-N-[2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]methanesulfonamide?
N-methyl-N-[2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]methanesulfonamide has a molecular weight of 411.53 g/mol, XLogP of -1.23, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]methanesulfonamide is sourced from PubChem (CID 122343492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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