(4-ethylpiperazin-1-yl)-[5-[2-[[4-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-3-yl]methanone

C24H28N4O2S — CID 161172023

IUPAC(4-ethylpiperazin-1-yl)-[5-[2-[[4-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-3-yl]methanone
SMILESCCN1CCN(C(=O)c2csc(-c3ccnc(Cc4ccc(C(C)O)cc4)n3)c2)CC1
InChIInChI=1S/C24H28N4O2S/c1-3-27-10-12-28(13-11-27)24(30)20-15-22(31-16-20)21-8-9-25-23(26-21)14-18-4-6-19(7-5-18)17(2)29/h4-9,15-17,29H,3,10-14H2,1-2H3
InChIKeyURHQMQWEZBCLSU-UHFFFAOYSA-N
MW436.58 g/mol
LogP3.63
Rot. Bonds6

About (4-ethylpiperazin-1-yl)-[5-[2-[[4-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-3-yl]methanone

(4-ethylpiperazin-1-yl)-[5-[2-[[4-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-3-yl]methanone (PubChem CID 161172023) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is (4-ethylpiperazin-1-yl)-[5-[2-[[4-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-3-yl]methanone.

Molecular Properties

Compound Name(4-ethylpiperazin-1-yl)-[5-[2-[[4-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-3-yl]methanone
PubChem CID161172023
Molecular FormulaC24H28N4O2S
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC Name(4-ethylpiperazin-1-yl)-[5-[2-[[4-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-3-yl]methanone
SMILESCCN1CCN(C(=O)c2csc(-c3ccnc(Cc4ccc(C(C)O)cc4)n3)c2)CC1
InChIInChI=1S/C24H28N4O2S/c1-3-27-10-12-28(13-11-27)24(30)20-15-22(31-16-20)21-8-9-25-23(26-21)14-18-4-6-19(7-5-18)17(2)29/h4-9,15-17,29H,3,10-14H2,1-2H3
InChIKeyURHQMQWEZBCLSU-UHFFFAOYSA-N
XLogP3.63
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-ethylpiperazin-1-yl)-[5-[2-[[4-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-3-yl]methanone?
The IUPAC name of (4-ethylpiperazin-1-yl)-[5-[2-[[4-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-3-yl]methanone (CID 161172023) is (4-ethylpiperazin-1-yl)-[5-[2-[[4-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-3-yl]methanone.
What is the SMILES notation for (4-ethylpiperazin-1-yl)-[5-[2-[[4-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-3-yl]methanone?
The canonical SMILES for (4-ethylpiperazin-1-yl)-[5-[2-[[4-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-3-yl]methanone is CCN1CCN(C(=O)c2csc(-c3ccnc(Cc4ccc(C(C)O)cc4)n3)c2)CC1.
What is the InChIKey of (4-ethylpiperazin-1-yl)-[5-[2-[[4-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-3-yl]methanone?
The InChIKey is URHQMQWEZBCLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S/c1-3-27-10-12-28(13-11-27)24(30)20-15-22(31-16-20)21-8-9-25-23(26-21)14-18-4-6-19(7-5-18)17(2)29/h4-9,15-17,29H,3,10-14H2,1-2H3.
What are the key properties of (4-ethylpiperazin-1-yl)-[5-[2-[[4-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-3-yl]methanone?
(4-ethylpiperazin-1-yl)-[5-[2-[[4-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-3-yl]methanone has a molecular weight of 436.58 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylpiperazin-1-yl)-[5-[2-[[4-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-3-yl]methanone is sourced from PubChem (CID 161172023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).