4-[(E)-5-(4-ethylpiperazin-1-yl)pent-1-enyl]-2-(2-methanimidoylphenyl)-6-morpholin-4-ylpyrimidine-5-thiol

C26H36N6OS — CID 137228885

IUPAC4-[(E)-5-(4-ethylpiperazin-1-yl)pent-1-enyl]-2-(2-methanimidoylphenyl)-6-morpholin-4-ylpyrimidine-5-thiol
SMILES[H]/N=C/c1ccccc1-c1nc(/C=C/CCCN2CCN(CC)CC2)c(S)c(N2CCOCC2)n1
InChIInChI=1S/C26H36N6OS/c1-2-30-12-14-31(15-13-30)11-7-3-4-10-23-24(34)26(32-16-18-33-19-17-32)29-25(28-23)22-9-6-5-8-21(22)20-27/h4-6,8-10,20,27,34H,2-3,7,11-19H2,1H3/b10-4+,27-20+
InChIKeyYUBAXESNRYNHEA-PNBCYTJQSA-N
MW480.68 g/mol
LogP3.70
Rot. Bonds9

About 4-[(E)-5-(4-ethylpiperazin-1-yl)pent-1-enyl]-2-(2-methanimidoylphenyl)-6-morpholin-4-ylpyrimidine-5-thiol

4-[(E)-5-(4-ethylpiperazin-1-yl)pent-1-enyl]-2-(2-methanimidoylphenyl)-6-morpholin-4-ylpyrimidine-5-thiol (PubChem CID 137228885) has the molecular formula C26H36N6OS and a molecular weight of 480.68 g/mol. Its IUPAC name is 4-[(E)-5-(4-ethylpiperazin-1-yl)pent-1-enyl]-2-(2-methanimidoylphenyl)-6-morpholin-4-ylpyrimidine-5-thiol.

Molecular Properties

Compound Name4-[(E)-5-(4-ethylpiperazin-1-yl)pent-1-enyl]-2-(2-methanimidoylphenyl)-6-morpholin-4-ylpyrimidine-5-thiol
PubChem CID137228885
Molecular FormulaC26H36N6OS
Molecular Weight480.68 g/mol
Exact Mass480.27
IUPAC Name4-[(E)-5-(4-ethylpiperazin-1-yl)pent-1-enyl]-2-(2-methanimidoylphenyl)-6-morpholin-4-ylpyrimidine-5-thiol
SMILES[H]/N=C/c1ccccc1-c1nc(/C=C/CCCN2CCN(CC)CC2)c(S)c(N2CCOCC2)n1
InChIInChI=1S/C26H36N6OS/c1-2-30-12-14-31(15-13-30)11-7-3-4-10-23-24(34)26(32-16-18-33-19-17-32)29-25(28-23)22-9-6-5-8-21(22)20-27/h4-6,8-10,20,27,34H,2-3,7,11-19H2,1H3/b10-4+,27-20+
InChIKeyYUBAXESNRYNHEA-PNBCYTJQSA-N
XLogP3.70
TPSA68.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.68
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-methylformamide
CID 143572370
4-ethylmorpholine;9H-fluorene
CID 159014323
(E)-3-[2-(2,5-dihydro-1H-2,3-benzodiazepin-6-yl)-6-morpholin-4-yl-5-sulfanylpyrimidin-4-yl]prop-2-enal;N'-ethyl-N'-(2-methoxyethyl)-N-methylethane-1,2-diamine
CID 143572274
2-amino-1-[4-[[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]ethanone
CID 143572106
ethyl 4-[[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carboxylate
CID 143572047
4-[(E)-3-hydroxyprop-1-enyl]-2-(1H-indazol-4-yl)-6-morpholin-4-ylpyrimidin-5-ol
CID 137228905
4-[2-(1H-indazol-4-yl)-5-methyl-6-[(4-methylpiperazin-1-yl)methyl]pyrimidin-4-yl]morpholine
CID 71004484
3-(2-chlorophenyl)-4-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazole-5-thione
CID 4291278
2-methanimidoyl-3-[4-morpholin-4-yl-6-[(4-morpholin-4-ylsulfinylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-2-yl]aniline
CID 143572141
3-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-N-ethylbenzamide
CID 130241905
5-[3-(4,7-diethyl-1,4,7-triazonan-1-yl)propyl]-3-phenyl-1,2,4-oxadiazole
CID 166258341
N-[[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-2-hydroxy-N-methylacetamide
CID 130241822

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-5-(4-ethylpiperazin-1-yl)pent-1-enyl]-2-(2-methanimidoylphenyl)-6-morpholin-4-ylpyrimidine-5-thiol?
The IUPAC name of 4-[(E)-5-(4-ethylpiperazin-1-yl)pent-1-enyl]-2-(2-methanimidoylphenyl)-6-morpholin-4-ylpyrimidine-5-thiol (CID 137228885) is 4-[(E)-5-(4-ethylpiperazin-1-yl)pent-1-enyl]-2-(2-methanimidoylphenyl)-6-morpholin-4-ylpyrimidine-5-thiol.
What is the SMILES notation for 4-[(E)-5-(4-ethylpiperazin-1-yl)pent-1-enyl]-2-(2-methanimidoylphenyl)-6-morpholin-4-ylpyrimidine-5-thiol?
The canonical SMILES for 4-[(E)-5-(4-ethylpiperazin-1-yl)pent-1-enyl]-2-(2-methanimidoylphenyl)-6-morpholin-4-ylpyrimidine-5-thiol is [H]/N=C/c1ccccc1-c1nc(/C=C/CCCN2CCN(CC)CC2)c(S)c(N2CCOCC2)n1.
What is the InChIKey of 4-[(E)-5-(4-ethylpiperazin-1-yl)pent-1-enyl]-2-(2-methanimidoylphenyl)-6-morpholin-4-ylpyrimidine-5-thiol?
The InChIKey is YUBAXESNRYNHEA-PNBCYTJQSA-N. The full InChI is InChI=1S/C26H36N6OS/c1-2-30-12-14-31(15-13-30)11-7-3-4-10-23-24(34)26(32-16-18-33-19-17-32)29-25(28-23)22-9-6-5-8-21(22)20-27/h4-6,8-10,20,27,34H,2-3,7,11-19H2,1H3/b10-4+,27-20+.
What are the key properties of 4-[(E)-5-(4-ethylpiperazin-1-yl)pent-1-enyl]-2-(2-methanimidoylphenyl)-6-morpholin-4-ylpyrimidine-5-thiol?
4-[(E)-5-(4-ethylpiperazin-1-yl)pent-1-enyl]-2-(2-methanimidoylphenyl)-6-morpholin-4-ylpyrimidine-5-thiol has a molecular weight of 480.68 g/mol, XLogP of 3.70, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-5-(4-ethylpiperazin-1-yl)pent-1-enyl]-2-(2-methanimidoylphenyl)-6-morpholin-4-ylpyrimidine-5-thiol is sourced from PubChem (CID 137228885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).