1-[4-[4-[[4-[4-(4-hydroxybutylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone

C27H31N5O3S — CID 58716606

IUPAC1-[4-[4-[[4-[4-(4-hydroxybutylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(SCCCCO)cc4)n3)cc2)CC1
InChIInChI=1S/C27H31N5O3S/c1-20(34)31-14-16-32(17-15-31)26(35)22-4-8-23(9-5-22)29-27-28-13-12-25(30-27)21-6-10-24(11-7-21)36-19-3-2-18-33/h4-13,33H,2-3,14-19H2,1H3,(H,28,29,30)
InChIKeyXJKSLVZUUMAPMA-UHFFFAOYSA-N
MW505.64 g/mol
LogP4.06
Rot. Bonds9

About 1-[4-[4-[[4-[4-(4-hydroxybutylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone

1-[4-[4-[[4-[4-(4-hydroxybutylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone (PubChem CID 58716606) has the molecular formula C27H31N5O3S and a molecular weight of 505.64 g/mol. Its IUPAC name is 1-[4-[4-[[4-[4-(4-hydroxybutylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[4-[4-(4-hydroxybutylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
PubChem CID58716606
Molecular FormulaC27H31N5O3S
Molecular Weight505.64 g/mol
Exact Mass505.21
IUPAC Name1-[4-[4-[[4-[4-(4-hydroxybutylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(SCCCCO)cc4)n3)cc2)CC1
InChIInChI=1S/C27H31N5O3S/c1-20(34)31-14-16-32(17-15-31)26(35)22-4-8-23(9-5-22)29-27-28-13-12-25(30-27)21-6-10-24(11-7-21)36-19-3-2-18-33/h4-13,33H,2-3,14-19H2,1H3,(H,28,29,30)
InChIKeyXJKSLVZUUMAPMA-UHFFFAOYSA-N
XLogP4.06
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[4-[4-(4-hydroxybutylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[[4-[4-(4-hydroxybutylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone (CID 58716606) is 1-[4-[4-[[4-[4-(4-hydroxybutylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[[4-[4-(4-hydroxybutylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[[4-[4-(4-hydroxybutylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(SCCCCO)cc4)n3)cc2)CC1.
What is the InChIKey of 1-[4-[4-[[4-[4-(4-hydroxybutylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone?
The InChIKey is XJKSLVZUUMAPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3S/c1-20(34)31-14-16-32(17-15-31)26(35)22-4-8-23(9-5-22)29-27-28-13-12-25(30-27)21-6-10-24(11-7-21)36-19-3-2-18-33/h4-13,33H,2-3,14-19H2,1H3,(H,28,29,30).
What are the key properties of 1-[4-[4-[[4-[4-(4-hydroxybutylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone?
1-[4-[4-[[4-[4-(4-hydroxybutylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone has a molecular weight of 505.64 g/mol, XLogP of 4.06, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[4-[4-(4-hydroxybutylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 58716606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).