N-[[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methyl]benzamide

C24H22N4O2S — CID 59468528

IUPACN-[[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methyl]benzamide
SMILESCC(O)c1cccc(Nc2nccc(-c3ccc(CNC(=O)c4ccccc4)s3)n2)c1
InChIInChI=1S/C24H22N4O2S/c1-16(29)18-8-5-9-19(14-18)27-24-25-13-12-21(28-24)22-11-10-20(31-22)15-26-23(30)17-6-3-2-4-7-17/h2-14,16,29H,15H2,1H3,(H,26,30)(H,25,27,28)
InChIKeyIICMHPJXSLGYOG-UHFFFAOYSA-N
MW430.53 g/mol
LogP4.93
Rot. Bonds7

About N-[[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methyl]benzamide

N-[[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methyl]benzamide (PubChem CID 59468528) has the molecular formula C24H22N4O2S and a molecular weight of 430.53 g/mol. Its IUPAC name is N-[[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methyl]benzamide
PubChem CID59468528
Molecular FormulaC24H22N4O2S
Molecular Weight430.53 g/mol
Exact Mass430.15
IUPAC NameN-[[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methyl]benzamide
SMILESCC(O)c1cccc(Nc2nccc(-c3ccc(CNC(=O)c4ccccc4)s3)n2)c1
InChIInChI=1S/C24H22N4O2S/c1-16(29)18-8-5-9-19(14-18)27-24-25-13-12-21(28-24)22-11-10-20(31-22)15-26-23(30)17-6-3-2-4-7-17/h2-14,16,29H,15H2,1H3,(H,26,30)(H,25,27,28)
InChIKeyIICMHPJXSLGYOG-UHFFFAOYSA-N
XLogP4.93
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methyl]benzamide?
The IUPAC name of N-[[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methyl]benzamide (CID 59468528) is N-[[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methyl]benzamide.
What is the SMILES notation for N-[[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methyl]benzamide?
The canonical SMILES for N-[[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methyl]benzamide is CC(O)c1cccc(Nc2nccc(-c3ccc(CNC(=O)c4ccccc4)s3)n2)c1.
What is the InChIKey of N-[[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methyl]benzamide?
The InChIKey is IICMHPJXSLGYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2S/c1-16(29)18-8-5-9-19(14-18)27-24-25-13-12-21(28-24)22-11-10-20(31-22)15-26-23(30)17-6-3-2-4-7-17/h2-14,16,29H,15H2,1H3,(H,26,30)(H,25,27,28).
What are the key properties of N-[[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methyl]benzamide?
N-[[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methyl]benzamide has a molecular weight of 430.53 g/mol, XLogP of 4.93, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methyl]benzamide is sourced from PubChem (CID 59468528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).