N'-[[3-[4-(3,5-dimethyl-1,2-thiazol-4-yl)-5-methyl-6-piperidin-1-ylpyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine

C25H34N6S — CID 146171699

IUPACN'-[[3-[4-(3,5-dimethyl-1,2-thiazol-4-yl)-5-methyl-6-piperidin-1-ylpyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine
SMILESCNCCNCc1cccc(-c2nc(-c3c(C)nsc3C)c(C)c(N3CCCCC3)n2)c1
InChIInChI=1S/C25H34N6S/c1-17-23(22-18(2)30-32-19(22)3)28-24(29-25(17)31-13-6-5-7-14-31)21-10-8-9-20(15-21)16-27-12-11-26-4/h8-10,15,26-27H,5-7,11-14,16H2,1-4H3
InChIKeyMMUARJUSHWNBSX-UHFFFAOYSA-N
MW450.66 g/mol
LogP4.49
Rot. Bonds8

About N'-[[3-[4-(3,5-dimethyl-1,2-thiazol-4-yl)-5-methyl-6-piperidin-1-ylpyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine

N'-[[3-[4-(3,5-dimethyl-1,2-thiazol-4-yl)-5-methyl-6-piperidin-1-ylpyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine (PubChem CID 146171699) has the molecular formula C25H34N6S and a molecular weight of 450.66 g/mol. Its IUPAC name is N'-[[3-[4-(3,5-dimethyl-1,2-thiazol-4-yl)-5-methyl-6-piperidin-1-ylpyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[[3-[4-(3,5-dimethyl-1,2-thiazol-4-yl)-5-methyl-6-piperidin-1-ylpyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine
PubChem CID146171699
Molecular FormulaC25H34N6S
Molecular Weight450.66 g/mol
Exact Mass450.26
IUPAC NameN'-[[3-[4-(3,5-dimethyl-1,2-thiazol-4-yl)-5-methyl-6-piperidin-1-ylpyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine
SMILESCNCCNCc1cccc(-c2nc(-c3c(C)nsc3C)c(C)c(N3CCCCC3)n2)c1
InChIInChI=1S/C25H34N6S/c1-17-23(22-18(2)30-32-19(22)3)28-24(29-25(17)31-13-6-5-7-14-31)21-10-8-9-20(15-21)16-27-12-11-26-4/h8-10,15,26-27H,5-7,11-14,16H2,1-4H3
InChIKeyMMUARJUSHWNBSX-UHFFFAOYSA-N
XLogP4.49
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.66
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N'-[[3-[4-(3,5-dimethyl-1,2-thiazol-4-yl)-5-methyl-6-piperidin-1-ylpyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine with MolForge

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Related Compounds

N'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methylpyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine
CID 146188250
N'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-(2-methoxyphenyl)piperazin-1-yl]-5-methylpyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine
CID 146171720
3-[2-tert-butyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-2-[3-[[2-(methylamino)ethylamino]methyl]phenyl]pyrimidin-4-yl]piperazine-1-carbothioyl]sulfanylpropanoic acid
CID 175589262
1-[3-(4-amino-5-methyl-6-piperidin-1-ylpyrimidin-2-yl)phenoxy]-3-(methylamino)propan-2-ol
CID 144707881
1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[(3R)-3-(methylamino)piperidin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118881138
1-[2-(azepan-1-yl)-4-phenyl-1,3-thiazol-5-yl]-N-methylmethanamine
CID 62763999
1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;N-methylmethanamine
CID 144708071
2,2-difluoroethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazine-1-carboxylate;N,N-dimethylformamide;1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl]phenoxy]-3-(ethylamino)propan-2-ol
CID 144707918
[1-[2-(3-chlorophenyl)-5,6-dimethylpyrimidin-4-yl]piperidin-4-yl]methanamine
CID 56768286
N-methyl-1-(2-piperidin-1-ylquinolin-3-yl)methanamine
CID 43281139
1-[2-(azocan-1-yl)quinolin-3-yl]-N-methylmethanamine
CID 43281388
4-(azetidin-1-yl)-5,6-dimethyl-2-pyridin-3-ylpyrimidine
CID 133333971

Frequently Asked Questions

What is the IUPAC name of N'-[[3-[4-(3,5-dimethyl-1,2-thiazol-4-yl)-5-methyl-6-piperidin-1-ylpyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine?
The IUPAC name of N'-[[3-[4-(3,5-dimethyl-1,2-thiazol-4-yl)-5-methyl-6-piperidin-1-ylpyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine (CID 146171699) is N'-[[3-[4-(3,5-dimethyl-1,2-thiazol-4-yl)-5-methyl-6-piperidin-1-ylpyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine.
What is the SMILES notation for N'-[[3-[4-(3,5-dimethyl-1,2-thiazol-4-yl)-5-methyl-6-piperidin-1-ylpyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine?
The canonical SMILES for N'-[[3-[4-(3,5-dimethyl-1,2-thiazol-4-yl)-5-methyl-6-piperidin-1-ylpyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine is CNCCNCc1cccc(-c2nc(-c3c(C)nsc3C)c(C)c(N3CCCCC3)n2)c1.
What is the InChIKey of N'-[[3-[4-(3,5-dimethyl-1,2-thiazol-4-yl)-5-methyl-6-piperidin-1-ylpyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine?
The InChIKey is MMUARJUSHWNBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6S/c1-17-23(22-18(2)30-32-19(22)3)28-24(29-25(17)31-13-6-5-7-14-31)21-10-8-9-20(15-21)16-27-12-11-26-4/h8-10,15,26-27H,5-7,11-14,16H2,1-4H3.
What are the key properties of N'-[[3-[4-(3,5-dimethyl-1,2-thiazol-4-yl)-5-methyl-6-piperidin-1-ylpyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine?
N'-[[3-[4-(3,5-dimethyl-1,2-thiazol-4-yl)-5-methyl-6-piperidin-1-ylpyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine has a molecular weight of 450.66 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-[4-(3,5-dimethyl-1,2-thiazol-4-yl)-5-methyl-6-piperidin-1-ylpyrimidin-2-yl]phenyl]methyl]-N-methylethane-1,2-diamine is sourced from PubChem (CID 146171699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).