5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methyl-N-(2-phenylethyl)thiophene-2-carboxamide

C26H26N4O2S — CID 59468467

IUPAC5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methyl-N-(2-phenylethyl)thiophene-2-carboxamide
SMILESCC(O)c1cccc(Nc2nccc(-c3ccc(C(=O)N(C)CCc4ccccc4)s3)n2)c1
InChIInChI=1S/C26H26N4O2S/c1-18(31)20-9-6-10-21(17-20)28-26-27-15-13-22(29-26)23-11-12-24(33-23)25(32)30(2)16-14-19-7-4-3-5-8-19/h3-13,15,17-18,31H,14,16H2,1-2H3,(H,27,28,29)
InChIKeyMWCQGIDUFILTJK-UHFFFAOYSA-N
MW458.59 g/mol
LogP5.32
Rot. Bonds8

About 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methyl-N-(2-phenylethyl)thiophene-2-carboxamide

5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methyl-N-(2-phenylethyl)thiophene-2-carboxamide (PubChem CID 59468467) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methyl-N-(2-phenylethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methyl-N-(2-phenylethyl)thiophene-2-carboxamide
PubChem CID59468467
Molecular FormulaC26H26N4O2S
Molecular Weight458.59 g/mol
Exact Mass458.18
IUPAC Name5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methyl-N-(2-phenylethyl)thiophene-2-carboxamide
SMILESCC(O)c1cccc(Nc2nccc(-c3ccc(C(=O)N(C)CCc4ccccc4)s3)n2)c1
InChIInChI=1S/C26H26N4O2S/c1-18(31)20-9-6-10-21(17-20)28-26-27-15-13-22(29-26)23-11-12-24(33-23)25(32)30(2)16-14-19-7-4-3-5-8-19/h3-13,15,17-18,31H,14,16H2,1-2H3,(H,27,28,29)
InChIKeyMWCQGIDUFILTJK-UHFFFAOYSA-N
XLogP5.32
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.59
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methyl-N-(2-phenylethyl)thiophene-2-carboxamide?
The IUPAC name of 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methyl-N-(2-phenylethyl)thiophene-2-carboxamide (CID 59468467) is 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methyl-N-(2-phenylethyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methyl-N-(2-phenylethyl)thiophene-2-carboxamide?
The canonical SMILES for 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methyl-N-(2-phenylethyl)thiophene-2-carboxamide is CC(O)c1cccc(Nc2nccc(-c3ccc(C(=O)N(C)CCc4ccccc4)s3)n2)c1.
What is the InChIKey of 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methyl-N-(2-phenylethyl)thiophene-2-carboxamide?
The InChIKey is MWCQGIDUFILTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2S/c1-18(31)20-9-6-10-21(17-20)28-26-27-15-13-22(29-26)23-11-12-24(33-23)25(32)30(2)16-14-19-7-4-3-5-8-19/h3-13,15,17-18,31H,14,16H2,1-2H3,(H,27,28,29).
What are the key properties of 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methyl-N-(2-phenylethyl)thiophene-2-carboxamide?
5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methyl-N-(2-phenylethyl)thiophene-2-carboxamide has a molecular weight of 458.59 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-methyl-N-(2-phenylethyl)thiophene-2-carboxamide is sourced from PubChem (CID 59468467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).