3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]propanamide

C21H30N6OS — CID 55820094

IUPAC3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]propanamide
SMILESCSc1nc(C)c(CCC(=O)NCc2ccnc(N3CCN(C)CC3)c2)c(C)n1
InChIInChI=1S/C21H30N6OS/c1-15-18(16(2)25-21(24-15)29-4)5-6-20(28)23-14-17-7-8-22-19(13-17)27-11-9-26(3)10-12-27/h7-8,13H,5-6,9-12,14H2,1-4H3,(H,23,28)
InChIKeyYCGBDXAUUKRSGG-UHFFFAOYSA-N
MW414.58 g/mol
LogP2.21
Rot. Bonds7

About 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]propanamide

3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]propanamide (PubChem CID 55820094) has the molecular formula C21H30N6OS and a molecular weight of 414.58 g/mol. Its IUPAC name is 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]propanamide.

Molecular Properties

Compound Name3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]propanamide
PubChem CID55820094
Molecular FormulaC21H30N6OS
Molecular Weight414.58 g/mol
Exact Mass414.22
IUPAC Name3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]propanamide
SMILESCSc1nc(C)c(CCC(=O)NCc2ccnc(N3CCN(C)CC3)c2)c(C)n1
InChIInChI=1S/C21H30N6OS/c1-15-18(16(2)25-21(24-15)29-4)5-6-20(28)23-14-17-7-8-22-19(13-17)27-11-9-26(3)10-12-27/h7-8,13H,5-6,9-12,14H2,1-4H3,(H,23,28)
InChIKeyYCGBDXAUUKRSGG-UHFFFAOYSA-N
XLogP2.21
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]propanamide with MolForge

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Related Compounds

3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[(2-imidazol-1-yl-4-pyridinyl)methyl]propanamide
CID 47060882
3-(3-methylphenyl)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]propanamide
CID 55742598
N-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide
CID 55637121
4-methyl-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]piperazine-1-carboxamide
CID 155944201
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]propanamide
CID 86945172
N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-4-(2-phenylethoxy)butanamide
CID 55911750
N-[[3-(diethylaminomethyl)phenyl]methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide
CID 55769274
5-(2,5-dimethylphenoxy)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]pentanamide
CID 47925567
N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-2-pyrazol-1-ylacetamide
CID 53499617
(2R)-2-amino-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]propanamide
CID 119901488
1-amino-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]cyclopropane-1-carboxamide
CID 119901458
2-(2,5-dichlorophenoxy)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]acetamide
CID 55742632

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]propanamide?
The IUPAC name of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]propanamide (CID 55820094) is 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]propanamide.
What is the SMILES notation for 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]propanamide?
The canonical SMILES for 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]propanamide is CSc1nc(C)c(CCC(=O)NCc2ccnc(N3CCN(C)CC3)c2)c(C)n1.
What is the InChIKey of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]propanamide?
The InChIKey is YCGBDXAUUKRSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6OS/c1-15-18(16(2)25-21(24-15)29-4)5-6-20(28)23-14-17-7-8-22-19(13-17)27-11-9-26(3)10-12-27/h7-8,13H,5-6,9-12,14H2,1-4H3,(H,23,28).
What are the key properties of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]propanamide?
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]propanamide has a molecular weight of 414.58 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]propanamide is sourced from PubChem (CID 55820094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).