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

C18H25N7O3S — CID 122349538

IUPACN-methyl-N-[2-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]methanesulfonamide
SMILESCc1ccnc(Nc2cc(N3CCN(C(=O)CN(C)S(C)(=O)=O)CC3)ncn2)c1
InChIInChI=1S/C18H25N7O3S/c1-14-4-5-19-15(10-14)22-16-11-17(21-13-20-16)24-6-8-25(9-7-24)18(26)12-23(2)29(3,27)28/h4-5,10-11,13H,6-9,12H2,1-3H3,(H,19,20,21,22)
InChIKeyWFRDDTGZPDVCPP-UHFFFAOYSA-N
MW419.51 g/mol
LogP0.46
Rot. Bonds6

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

N-methyl-N-[2-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]methanesulfonamide (PubChem CID 122349538) has the molecular formula C18H25N7O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is N-methyl-N-[2-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]methanesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[2-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]methanesulfonamide
PubChem CID122349538
Molecular FormulaC18H25N7O3S
Molecular Weight419.51 g/mol
Exact Mass419.17
IUPAC NameN-methyl-N-[2-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]methanesulfonamide
SMILESCc1ccnc(Nc2cc(N3CCN(C(=O)CN(C)S(C)(=O)=O)CC3)ncn2)c1
InChIInChI=1S/C18H25N7O3S/c1-14-4-5-19-15(10-14)22-16-11-17(21-13-20-16)24-6-8-25(9-7-24)18(26)12-23(2)29(3,27)28/h4-5,10-11,13H,6-9,12H2,1-3H3,(H,19,20,21,22)
InChIKeyWFRDDTGZPDVCPP-UHFFFAOYSA-N
XLogP0.46
TPSA111.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3,3,3-trifluoro-1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 122349602
3-methyl-1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]butan-1-one
CID 122349311
2-cyclopentyl-1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122349489
1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]-2-pyrimidin-2-yloxyethanone
CID 122349377
N-methyl-N-[2-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]methanesulfonamide
CID 122343492
2-(4-methoxyphenoxy)-1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122349495
2-(2,4-dichlorophenoxy)-1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122349361
N-[2-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide
CID 122338267
2-(1H-indol-3-yl)-1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122349364
N-(4-chlorophenyl)-4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazine-1-carboxamide
CID 122349382
4-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile
CID 122349528
(2-methoxyphenyl)-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122349323

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]methanesulfonamide?
The IUPAC name of N-methyl-N-[2-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]methanesulfonamide (CID 122349538) is N-methyl-N-[2-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]methanesulfonamide.
What is the SMILES notation for N-methyl-N-[2-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]methanesulfonamide?
The canonical SMILES for N-methyl-N-[2-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]methanesulfonamide is Cc1ccnc(Nc2cc(N3CCN(C(=O)CN(C)S(C)(=O)=O)CC3)ncn2)c1.
What is the InChIKey of N-methyl-N-[2-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]methanesulfonamide?
The InChIKey is WFRDDTGZPDVCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7O3S/c1-14-4-5-19-15(10-14)22-16-11-17(21-13-20-16)24-6-8-25(9-7-24)18(26)12-23(2)29(3,27)28/h4-5,10-11,13H,6-9,12H2,1-3H3,(H,19,20,21,22).
What are the key properties of N-methyl-N-[2-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]methanesulfonamide?
N-methyl-N-[2-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]methanesulfonamide has a molecular weight of 419.51 g/mol, XLogP of 0.46, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]methanesulfonamide is sourced from PubChem (CID 122349538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).