N-[(3E)-2-chloro-4-methylhexa-1,3,5-trien-3-yl]-2-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

C21H26ClN7OS — CID 171507660

IUPACN-[(3E)-2-chloro-4-methylhexa-1,3,5-trien-3-yl]-2-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESC=C/C(C)=C(/NC(=O)c1cnc(Nc2cc(N3CCN(C)CC3)nc(C)n2)s1)C(=C)Cl
InChIInChI=1S/C21H26ClN7OS/c1-6-13(2)19(14(3)22)27-20(30)16-12-23-21(31-16)26-17-11-18(25-15(4)24-17)29-9-7-28(5)8-10-29/h6,11-12H,1,3,7-10H2,2,4-5H3,(H,27,30)(H,23,24,25,26)/b19-13+
InChIKeyLWMZFJYQGOUXKA-CPNJWEJPSA-N
MW460.01 g/mol
LogP3.68
Rot. Bonds7

About N-[(3E)-2-chloro-4-methylhexa-1,3,5-trien-3-yl]-2-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

N-[(3E)-2-chloro-4-methylhexa-1,3,5-trien-3-yl]-2-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 171507660) has the molecular formula C21H26ClN7OS and a molecular weight of 460.01 g/mol. Its IUPAC name is N-[(3E)-2-chloro-4-methylhexa-1,3,5-trien-3-yl]-2-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3E)-2-chloro-4-methylhexa-1,3,5-trien-3-yl]-2-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
PubChem CID171507660
Molecular FormulaC21H26ClN7OS
Molecular Weight460.01 g/mol
Exact Mass459.16
IUPAC NameN-[(3E)-2-chloro-4-methylhexa-1,3,5-trien-3-yl]-2-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESC=C/C(C)=C(/NC(=O)c1cnc(Nc2cc(N3CCN(C)CC3)nc(C)n2)s1)C(=C)Cl
InChIInChI=1S/C21H26ClN7OS/c1-6-13(2)19(14(3)22)27-20(30)16-12-23-21(31-16)26-17-11-18(25-15(4)24-17)29-9-7-28(5)8-10-29/h6,11-12H,1,3,7-10H2,2,4-5H3,(H,27,30)(H,23,24,25,26)/b19-13+
InChIKeyLWMZFJYQGOUXKA-CPNJWEJPSA-N
XLogP3.68
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.01
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(3E)-2-chloro-4-methylhexa-1,3,5-trien-3-yl]-2-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide with MolForge

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Related Compounds

N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 75989634
N-(4-chloro-2-fluorothiophen-3-yl)-2-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 162346397
5-methyl-N-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine
CID 139474272
N-(2-chloro-6-methylphenyl)-2-[[2-[2,2-di(prop-2-enoyl)hydrazinyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 131989217
2-[[6-(4-acetylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide
CID 142458527
N-(2-chloro-6-methylphenyl)-2-[[2-hydrazinyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 131989212
N-(3,5-dimethyl-4-pyridinyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 146500952
[4-[6-[(5-carboxy-1,3-thiazol-2-yl)amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]-cyclopropyl-ethylideneazanium
CID 131986491
ethyl 2-[[6-[4-(2-acetyloxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylate
CID 89258500
2-[[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylic acid
CID 87641079
N-(2-chloro-6-methylphenyl)-2-[[6-[4-(ethenylsulfonylamino)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 131989261
2-[[6-[4-(2-diethoxyphosphorylethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxylic acid
CID 25118706

Frequently Asked Questions

What is the IUPAC name of N-[(3E)-2-chloro-4-methylhexa-1,3,5-trien-3-yl]-2-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(3E)-2-chloro-4-methylhexa-1,3,5-trien-3-yl]-2-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 171507660) is N-[(3E)-2-chloro-4-methylhexa-1,3,5-trien-3-yl]-2-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(3E)-2-chloro-4-methylhexa-1,3,5-trien-3-yl]-2-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(3E)-2-chloro-4-methylhexa-1,3,5-trien-3-yl]-2-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is C=C/C(C)=C(/NC(=O)c1cnc(Nc2cc(N3CCN(C)CC3)nc(C)n2)s1)C(=C)Cl.
What is the InChIKey of N-[(3E)-2-chloro-4-methylhexa-1,3,5-trien-3-yl]-2-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The InChIKey is LWMZFJYQGOUXKA-CPNJWEJPSA-N. The full InChI is InChI=1S/C21H26ClN7OS/c1-6-13(2)19(14(3)22)27-20(30)16-12-23-21(31-16)26-17-11-18(25-15(4)24-17)29-9-7-28(5)8-10-29/h6,11-12H,1,3,7-10H2,2,4-5H3,(H,27,30)(H,23,24,25,26)/b19-13+.
What are the key properties of N-[(3E)-2-chloro-4-methylhexa-1,3,5-trien-3-yl]-2-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
N-[(3E)-2-chloro-4-methylhexa-1,3,5-trien-3-yl]-2-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 460.01 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-2-chloro-4-methylhexa-1,3,5-trien-3-yl]-2-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 171507660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).