2-[[6-[4-(2-chloroethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbaldehyde;N,3-dimethylbut-2-en-2-amine;ethane

C22H36ClN7OS — CID 178020089

IUPAC2-[[6-[4-(2-chloroethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbaldehyde;N,3-dimethylbut-2-en-2-amine;ethane
SMILESCC.CNC(C)=C(C)C.O=Cc1cnc(Nc2cc(N3CCN(CCCl)CC3)ncn2)s1
InChIInChI=1S/C14H17ClN6OS.C6H13N.C2H6/c15-1-2-20-3-5-21(6-4-20)13-7-12(17-10-18-13)19-14-16-8-11(9-22)23-14;1-5(2)6(3)7-4;1-2/h7-10H,1-6H2,(H,16,17,18,19);7H,1-4H3;1-2H3
InChIKeyGRCNHUIWNUYYFY-UHFFFAOYSA-N
MW482.10 g/mol
LogP4.40
Rot. Bonds7

About 2-[[6-[4-(2-chloroethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbaldehyde;N,3-dimethylbut-2-en-2-amine;ethane

2-[[6-[4-(2-chloroethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbaldehyde;N,3-dimethylbut-2-en-2-amine;ethane (PubChem CID 178020089) has the molecular formula C22H36ClN7OS and a molecular weight of 482.10 g/mol. Its IUPAC name is 2-[[6-[4-(2-chloroethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbaldehyde;N,3-dimethylbut-2-en-2-amine;ethane.

Molecular Properties

Compound Name2-[[6-[4-(2-chloroethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbaldehyde;N,3-dimethylbut-2-en-2-amine;ethane
PubChem CID178020089
Molecular FormulaC22H36ClN7OS
Molecular Weight482.10 g/mol
Exact Mass481.24
IUPAC Name2-[[6-[4-(2-chloroethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbaldehyde;N,3-dimethylbut-2-en-2-amine;ethane
SMILESCC.CNC(C)=C(C)C.O=Cc1cnc(Nc2cc(N3CCN(CCCl)CC3)ncn2)s1
InChIInChI=1S/C14H17ClN6OS.C6H13N.C2H6/c15-1-2-20-3-5-21(6-4-20)13-7-12(17-10-18-13)19-14-16-8-11(9-22)23-14;1-5(2)6(3)7-4;1-2/h7-10H,1-6H2,(H,16,17,18,19);7H,1-4H3;1-2H3
InChIKeyGRCNHUIWNUYYFY-UHFFFAOYSA-N
XLogP4.40
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.10
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[[6-[4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
CID 21059965
2-[[2-methyl-6-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbaldehyde
CID 144753050
2-[[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylic acid
CID 87641079
2-[[6-(4-aminopiperidin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;ethane;sulfane
CID 142145219
1-(2-chloroethyl)-4-(6-propan-2-ylpyrimidin-4-yl)-1,4-diazepane
CID 55184602
1-(2-chloroethyl)-4-(6-ethoxypyrimidin-4-yl)-1,4-diazepane
CID 66331346
2-[[6-[4-[5-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-oxopentyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbaldehyde
CID 168902242
ethyl 2-[[6-[4-(2-acetyloxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate
CID 89258500
N-methyl-6-[4-(2-methylpropyl)piperazin-1-yl]pyrimidin-4-amine
CID 80825091
N-(2,6-diethylphenyl)-6-(4-ethylpiperazin-1-yl)pyrimidin-4-amine
CID 112858113
2-[4-[6-[[2-(2,6-dichlorophenyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanol
CID 66801583
N-(2-chloro-6-methylphenyl)formamide;ethane;N-[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]-5-methyl-1,3-thiazol-2-amine
CID 143229061

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[4-(2-chloroethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbaldehyde;N,3-dimethylbut-2-en-2-amine;ethane?
The IUPAC name of 2-[[6-[4-(2-chloroethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbaldehyde;N,3-dimethylbut-2-en-2-amine;ethane (CID 178020089) is 2-[[6-[4-(2-chloroethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbaldehyde;N,3-dimethylbut-2-en-2-amine;ethane.
What is the SMILES notation for 2-[[6-[4-(2-chloroethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbaldehyde;N,3-dimethylbut-2-en-2-amine;ethane?
The canonical SMILES for 2-[[6-[4-(2-chloroethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbaldehyde;N,3-dimethylbut-2-en-2-amine;ethane is CC.CNC(C)=C(C)C.O=Cc1cnc(Nc2cc(N3CCN(CCCl)CC3)ncn2)s1.
What is the InChIKey of 2-[[6-[4-(2-chloroethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbaldehyde;N,3-dimethylbut-2-en-2-amine;ethane?
The InChIKey is GRCNHUIWNUYYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN6OS.C6H13N.C2H6/c15-1-2-20-3-5-21(6-4-20)13-7-12(17-10-18-13)19-14-16-8-11(9-22)23-14;1-5(2)6(3)7-4;1-2/h7-10H,1-6H2,(H,16,17,18,19);7H,1-4H3;1-2H3.
What are the key properties of 2-[[6-[4-(2-chloroethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbaldehyde;N,3-dimethylbut-2-en-2-amine;ethane?
2-[[6-[4-(2-chloroethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbaldehyde;N,3-dimethylbut-2-en-2-amine;ethane has a molecular weight of 482.10 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[4-(2-chloroethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbaldehyde;N,3-dimethylbut-2-en-2-amine;ethane is sourced from PubChem (CID 178020089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).