[3-[[(1Z,3Z)-2-chloro-6-methylhepta-1,3,5-trienyl]amino]-3-oxoprop-1-en-2-yl] N-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]-N'-methylcarbamimidothioate

C24H34ClN7O2S — CID 143457061

IUPAC[3-[[(1Z,3Z)-2-chloro-6-methylhepta-1,3,5-trienyl]amino]-3-oxoprop-1-en-2-yl] N-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]-N'-methylcarbamimidothioate
SMILESC=C(S/C(=N\C)Nc1cc(N2CCN(CCO)CC2)nc(C)n1)C(=O)N/C=C(Cl)/C=C\C=C(C)C
InChIInChI=1S/C24H34ClN7O2S/c1-17(2)7-6-8-20(25)16-27-23(34)18(3)35-24(26-5)30-21-15-22(29-19(4)28-21)32-11-9-31(10-12-32)13-14-33/h6-8,15-16,33H,3,9-14H2,1-2,4-5H3,(H,27,34)(H,26,28,29,30)/b8-6-,20-16-
InChIKeyZANWINFCVZGGJE-LBGFYQSCSA-N
MW520.10 g/mol
LogP3.26
Rot. Bonds9

About [3-[[(1Z,3Z)-2-chloro-6-methylhepta-1,3,5-trienyl]amino]-3-oxoprop-1-en-2-yl] N-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]-N'-methylcarbamimidothioate

[3-[[(1Z,3Z)-2-chloro-6-methylhepta-1,3,5-trienyl]amino]-3-oxoprop-1-en-2-yl] N-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]-N'-methylcarbamimidothioate (PubChem CID 143457061) has the molecular formula C24H34ClN7O2S and a molecular weight of 520.10 g/mol. Its IUPAC name is [3-[[(1Z,3Z)-2-chloro-6-methylhepta-1,3,5-trienyl]amino]-3-oxoprop-1-en-2-yl] N-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]-N'-methylcarbamimidothioate.

Molecular Properties

Compound Name[3-[[(1Z,3Z)-2-chloro-6-methylhepta-1,3,5-trienyl]amino]-3-oxoprop-1-en-2-yl] N-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]-N'-methylcarbamimidothioate
PubChem CID143457061
Molecular FormulaC24H34ClN7O2S
Molecular Weight520.10 g/mol
Exact Mass519.22
IUPAC Name[3-[[(1Z,3Z)-2-chloro-6-methylhepta-1,3,5-trienyl]amino]-3-oxoprop-1-en-2-yl] N-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]-N'-methylcarbamimidothioate
SMILESC=C(S/C(=N\C)Nc1cc(N2CCN(CCO)CC2)nc(C)n1)C(=O)N/C=C(Cl)/C=C\C=C(C)C
InChIInChI=1S/C24H34ClN7O2S/c1-17(2)7-6-8-20(25)16-27-23(34)18(3)35-24(26-5)30-21-15-22(29-19(4)28-21)32-11-9-31(10-12-32)13-14-33/h6-8,15-16,33H,3,9-14H2,1-2,4-5H3,(H,27,34)(H,26,28,29,30)/b8-6-,20-16-
InChIKeyZANWINFCVZGGJE-LBGFYQSCSA-N
XLogP3.26
TPSA105.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.10
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [3-[[(1Z,3Z)-2-chloro-6-methylhepta-1,3,5-trienyl]amino]-3-oxoprop-1-en-2-yl] N-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]-N'-methylcarbamimidothioate with MolForge

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Related Compounds

N-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]-N'-[(1E)-3-methoxy-2-methylbuta-1,3-dienyl]ethanimidamide
CID 118687413
(Z)-2-[1-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]ethenylsulfanyl]-N-(2-hydroxy-6-methylphenyl)but-2-enamide
CID 146210301
2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 89258443
2-[4-[6-[1-[2-(2,4-dimethylpenta-1,3-dien-3-ylamino)pent-1-en-3-ylsulfanyl]ethenylamino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanol
CID 146563735
ethene;2-[4-(6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]ethanol
CID 144625270
(Z)-2-[1-[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]ethenylsulfanyl]-N-(2-methyl-3-pyridinyl)but-2-enamide
CID 146564203
2-[4-[2-methyl-6-[(5-nitropyrimidin-2-yl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanol
CID 58748694
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
N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-4,5-dihydro-1,3-thiazole-5-carboxamide
CID 54592383
2-[4-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]piperazin-1-yl]ethanol
CID 80779556
N-(2,6-difluorophenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 135359167
N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;methane
CID 24795068

Frequently Asked Questions

What is the IUPAC name of [3-[[(1Z,3Z)-2-chloro-6-methylhepta-1,3,5-trienyl]amino]-3-oxoprop-1-en-2-yl] N-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]-N'-methylcarbamimidothioate?
The IUPAC name of [3-[[(1Z,3Z)-2-chloro-6-methylhepta-1,3,5-trienyl]amino]-3-oxoprop-1-en-2-yl] N-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]-N'-methylcarbamimidothioate (CID 143457061) is [3-[[(1Z,3Z)-2-chloro-6-methylhepta-1,3,5-trienyl]amino]-3-oxoprop-1-en-2-yl] N-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]-N'-methylcarbamimidothioate.
What is the SMILES notation for [3-[[(1Z,3Z)-2-chloro-6-methylhepta-1,3,5-trienyl]amino]-3-oxoprop-1-en-2-yl] N-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]-N'-methylcarbamimidothioate?
The canonical SMILES for [3-[[(1Z,3Z)-2-chloro-6-methylhepta-1,3,5-trienyl]amino]-3-oxoprop-1-en-2-yl] N-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]-N'-methylcarbamimidothioate is C=C(S/C(=N\C)Nc1cc(N2CCN(CCO)CC2)nc(C)n1)C(=O)N/C=C(Cl)/C=C\C=C(C)C.
What is the InChIKey of [3-[[(1Z,3Z)-2-chloro-6-methylhepta-1,3,5-trienyl]amino]-3-oxoprop-1-en-2-yl] N-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]-N'-methylcarbamimidothioate?
The InChIKey is ZANWINFCVZGGJE-LBGFYQSCSA-N. The full InChI is InChI=1S/C24H34ClN7O2S/c1-17(2)7-6-8-20(25)16-27-23(34)18(3)35-24(26-5)30-21-15-22(29-19(4)28-21)32-11-9-31(10-12-32)13-14-33/h6-8,15-16,33H,3,9-14H2,1-2,4-5H3,(H,27,34)(H,26,28,29,30)/b8-6-,20-16-.
What are the key properties of [3-[[(1Z,3Z)-2-chloro-6-methylhepta-1,3,5-trienyl]amino]-3-oxoprop-1-en-2-yl] N-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]-N'-methylcarbamimidothioate?
[3-[[(1Z,3Z)-2-chloro-6-methylhepta-1,3,5-trienyl]amino]-3-oxoprop-1-en-2-yl] N-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]-N'-methylcarbamimidothioate has a molecular weight of 520.10 g/mol, XLogP of 3.26, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(1Z,3Z)-2-chloro-6-methylhepta-1,3,5-trienyl]amino]-3-oxoprop-1-en-2-yl] N-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]-N'-methylcarbamimidothioate is sourced from PubChem (CID 143457061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).