1-[4-[4-[[4-[4-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone

C28H33N5O3S — CID 58716691

IUPAC1-[4-[4-[[4-[4-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(SCC(C)(C)CO)cc4)n3)cc2)CC1
InChIInChI=1S/C28H33N5O3S/c1-20(35)32-14-16-33(17-15-32)26(36)22-4-8-23(9-5-22)30-27-29-13-12-25(31-27)21-6-10-24(11-7-21)37-19-28(2,3)18-34/h4-13,34H,14-19H2,1-3H3,(H,29,30,31)
InChIKeyTWYMKWLWAMHIDB-UHFFFAOYSA-N
MW519.67 g/mol
LogP4.30
Rot. Bonds8

About 1-[4-[4-[[4-[4-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone

1-[4-[4-[[4-[4-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone (PubChem CID 58716691) has the molecular formula C28H33N5O3S and a molecular weight of 519.67 g/mol. Its IUPAC name is 1-[4-[4-[[4-[4-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[4-[4-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
PubChem CID58716691
Molecular FormulaC28H33N5O3S
Molecular Weight519.67 g/mol
Exact Mass519.23
IUPAC Name1-[4-[4-[[4-[4-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(SCC(C)(C)CO)cc4)n3)cc2)CC1
InChIInChI=1S/C28H33N5O3S/c1-20(35)32-14-16-33(17-15-32)26(36)22-4-8-23(9-5-22)30-27-29-13-12-25(31-27)21-6-10-24(11-7-21)37-19-28(2,3)18-34/h4-13,34H,14-19H2,1-3H3,(H,29,30,31)
InChIKeyTWYMKWLWAMHIDB-UHFFFAOYSA-N
XLogP4.30
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.67
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[4-[4-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[[4-[4-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone (CID 58716691) is 1-[4-[4-[[4-[4-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[[4-[4-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[[4-[4-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(SCC(C)(C)CO)cc4)n3)cc2)CC1.
What is the InChIKey of 1-[4-[4-[[4-[4-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone?
The InChIKey is TWYMKWLWAMHIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3S/c1-20(35)32-14-16-33(17-15-32)26(36)22-4-8-23(9-5-22)30-27-29-13-12-25(31-27)21-6-10-24(11-7-21)37-19-28(2,3)18-34/h4-13,34H,14-19H2,1-3H3,(H,29,30,31).
What are the key properties of 1-[4-[4-[[4-[4-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone?
1-[4-[4-[[4-[4-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone has a molecular weight of 519.67 g/mol, XLogP of 4.30, 8 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-(3-hydroxy-2,2-dimethylpropyl)sulfanylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 58716691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).