N-methyl-N-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-7-methylsulfonylquinolin-8-amine

C22H28N6O2S — CID 138501513

IUPACN-methyl-N-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-7-methylsulfonylquinolin-8-amine
SMILESCc1nc(CN(C)c2c(S(C)(=O)=O)ccc3cccnc23)cc(N2CCN(C)CC2)n1
InChIInChI=1S/C22H28N6O2S/c1-16-24-18(14-20(25-16)28-12-10-26(2)11-13-28)15-27(3)22-19(31(4,29)30)8-7-17-6-5-9-23-21(17)22/h5-9,14H,10-13,15H2,1-4H3
InChIKeyOVMJSMNCNDKOCV-UHFFFAOYSA-N
MW440.57 g/mol
LogP2.12
Rot. Bonds5

About N-methyl-N-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-7-methylsulfonylquinolin-8-amine

N-methyl-N-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-7-methylsulfonylquinolin-8-amine (PubChem CID 138501513) has the molecular formula C22H28N6O2S and a molecular weight of 440.57 g/mol. Its IUPAC name is N-methyl-N-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-7-methylsulfonylquinolin-8-amine.

Molecular Properties

Compound NameN-methyl-N-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-7-methylsulfonylquinolin-8-amine
PubChem CID138501513
Molecular FormulaC22H28N6O2S
Molecular Weight440.57 g/mol
Exact Mass440.20
IUPAC NameN-methyl-N-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-7-methylsulfonylquinolin-8-amine
SMILESCc1nc(CN(C)c2c(S(C)(=O)=O)ccc3cccnc23)cc(N2CCN(C)CC2)n1
InChIInChI=1S/C22H28N6O2S/c1-16-24-18(14-20(25-16)28-12-10-26(2)11-13-28)15-27(3)22-19(31(4,29)30)8-7-17-6-5-9-23-21(17)22/h5-9,14H,10-13,15H2,1-4H3
InChIKeyOVMJSMNCNDKOCV-UHFFFAOYSA-N
XLogP2.12
TPSA82.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 52.12
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-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-7-methylsulfonylquinolin-8-amine?
The IUPAC name of N-methyl-N-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-7-methylsulfonylquinolin-8-amine (CID 138501513) is N-methyl-N-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-7-methylsulfonylquinolin-8-amine.
What is the SMILES notation for N-methyl-N-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-7-methylsulfonylquinolin-8-amine?
The canonical SMILES for N-methyl-N-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-7-methylsulfonylquinolin-8-amine is Cc1nc(CN(C)c2c(S(C)(=O)=O)ccc3cccnc23)cc(N2CCN(C)CC2)n1.
What is the InChIKey of N-methyl-N-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-7-methylsulfonylquinolin-8-amine?
The InChIKey is OVMJSMNCNDKOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2S/c1-16-24-18(14-20(25-16)28-12-10-26(2)11-13-28)15-27(3)22-19(31(4,29)30)8-7-17-6-5-9-23-21(17)22/h5-9,14H,10-13,15H2,1-4H3.
What are the key properties of N-methyl-N-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-7-methylsulfonylquinolin-8-amine?
N-methyl-N-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-7-methylsulfonylquinolin-8-amine has a molecular weight of 440.57 g/mol, XLogP of 2.12, 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-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]methyl]-7-methylsulfonylquinolin-8-amine is sourced from PubChem (CID 138501513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).