1-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone

C31H40N8O3S — CID 15986191

IUPAC1-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCSc1nc(Nc2ccc(N3CCOCC3)cc2)cc(N2CCN(CC(=O)N3CCN(c4ccccc4O)CC3)CC2)n1
InChIInChI=1S/C31H40N8O3S/c1-43-31-33-28(32-24-6-8-25(9-7-24)36-18-20-42-21-19-36)22-29(34-31)38-12-10-35(11-13-38)23-30(41)39-16-14-37(15-17-39)26-4-2-3-5-27(26)40/h2-9,22,40H,10-21,23H2,1H3,(H,32,33,34)
InChIKeyPLGONTDEUJYSKL-UHFFFAOYSA-N
MW604.78 g/mol
LogP2.96
Rot. Bonds8

About 1-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone

1-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 15986191) has the molecular formula C31H40N8O3S and a molecular weight of 604.78 g/mol. Its IUPAC name is 1-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID15986191
Molecular FormulaC31H40N8O3S
Molecular Weight604.78 g/mol
Exact Mass604.29
IUPAC Name1-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCSc1nc(Nc2ccc(N3CCOCC3)cc2)cc(N2CCN(CC(=O)N3CCN(c4ccccc4O)CC3)CC2)n1
InChIInChI=1S/C31H40N8O3S/c1-43-31-33-28(32-24-6-8-25(9-7-24)36-18-20-42-21-19-36)22-29(34-31)38-12-10-35(11-13-38)23-30(41)39-16-14-37(15-17-39)26-4-2-3-5-27(26)40/h2-9,22,40H,10-21,23H2,1H3,(H,32,33,34)
InChIKeyPLGONTDEUJYSKL-UHFFFAOYSA-N
XLogP2.96
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.78
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 15987249
2-[4-(hydroxymethyl)piperidin-1-yl]-1-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 25174941
2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]acetic acid
CID 10173645
2-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 155800366
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-morpholin-4-ylethanone
CID 110688043
4-[2-methylsulfanyl-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 1484549
1-cyclopropyl-2-[4-[4-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]sulfanylphenyl]ethanone
CID 158115388
6-(4-methylpiperazin-1-yl)-2-methylsulfanyl-N-(4-phenoxyphenyl)pyrimidin-4-amine
CID 99968574
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-morpholin-4-ylethanone
CID 110688048
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-morpholin-4-ylethanone
CID 1439327
3-[2-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-1,3-oxazolidin-2-one
CID 122348763
2-(2-fluorophenyl)-N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]acetamide
CID 122297387

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 15986191) is 1-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone is CSc1nc(Nc2ccc(N3CCOCC3)cc2)cc(N2CCN(CC(=O)N3CCN(c4ccccc4O)CC3)CC2)n1.
What is the InChIKey of 1-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is PLGONTDEUJYSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N8O3S/c1-43-31-33-28(32-24-6-8-25(9-7-24)36-18-20-42-21-19-36)22-29(34-31)38-12-10-35(11-13-38)23-30(41)39-16-14-37(15-17-39)26-4-2-3-5-27(26)40/h2-9,22,40H,10-21,23H2,1H3,(H,32,33,34).
What are the key properties of 1-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone?
1-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 604.78 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 15986191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).