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

C23H27N5O2S — CID 58110352

IUPAC(4-ethylpiperazin-1-yl)-[5-[2-[4-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-3-yl]methanone
SMILESCCN1CCN(C(=O)c2csc(-c3ccnc(Nc4ccc(C(C)O)cc4)n3)c2)CC1
InChIInChI=1S/C23H27N5O2S/c1-3-27-10-12-28(13-11-27)22(30)18-14-21(31-15-18)20-8-9-24-23(26-20)25-19-6-4-17(5-7-19)16(2)29/h4-9,14-16,29H,3,10-13H2,1-2H3,(H,24,25,26)
InChIKeyOMECRZCEDFNFBE-UHFFFAOYSA-N
MW437.57 g/mol
LogP3.78
Rot. Bonds6

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

(4-ethylpiperazin-1-yl)-[5-[2-[4-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-3-yl]methanone (PubChem CID 58110352) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is (4-ethylpiperazin-1-yl)-[5-[2-[4-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-3-yl]methanone.

Molecular Properties

Compound Name(4-ethylpiperazin-1-yl)-[5-[2-[4-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-3-yl]methanone
PubChem CID58110352
Molecular FormulaC23H27N5O2S
Molecular Weight437.57 g/mol
Exact Mass437.19
IUPAC Name(4-ethylpiperazin-1-yl)-[5-[2-[4-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-3-yl]methanone
SMILESCCN1CCN(C(=O)c2csc(-c3ccnc(Nc4ccc(C(C)O)cc4)n3)c2)CC1
InChIInChI=1S/C23H27N5O2S/c1-3-27-10-12-28(13-11-27)22(30)18-14-21(31-15-18)20-8-9-24-23(26-20)25-19-6-4-17(5-7-19)16(2)29/h4-9,14-16,29H,3,10-13H2,1-2H3,(H,24,25,26)
InChIKeyOMECRZCEDFNFBE-UHFFFAOYSA-N
XLogP3.78
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-ethylpiperazin-1-yl)-[5-[2-[4-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-3-yl]methanone?
The IUPAC name of (4-ethylpiperazin-1-yl)-[5-[2-[4-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-3-yl]methanone (CID 58110352) is (4-ethylpiperazin-1-yl)-[5-[2-[4-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-3-yl]methanone.
What is the SMILES notation for (4-ethylpiperazin-1-yl)-[5-[2-[4-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-3-yl]methanone?
The canonical SMILES for (4-ethylpiperazin-1-yl)-[5-[2-[4-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-3-yl]methanone is CCN1CCN(C(=O)c2csc(-c3ccnc(Nc4ccc(C(C)O)cc4)n3)c2)CC1.
What is the InChIKey of (4-ethylpiperazin-1-yl)-[5-[2-[4-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-3-yl]methanone?
The InChIKey is OMECRZCEDFNFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2S/c1-3-27-10-12-28(13-11-27)22(30)18-14-21(31-15-18)20-8-9-24-23(26-20)25-19-6-4-17(5-7-19)16(2)29/h4-9,14-16,29H,3,10-13H2,1-2H3,(H,24,25,26).
What are the key properties of (4-ethylpiperazin-1-yl)-[5-[2-[4-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-3-yl]methanone?
(4-ethylpiperazin-1-yl)-[5-[2-[4-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-3-yl]methanone has a molecular weight of 437.57 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylpiperazin-1-yl)-[5-[2-[4-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-3-yl]methanone is sourced from PubChem (CID 58110352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).