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

C25H24N4O2S — CID 59468476

IUPAC5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(2-phenylethyl)thiophene-2-carboxamide
SMILESCC(O)c1cccc(Nc2nccc(-c3ccc(C(=O)NCCc4ccccc4)s3)n2)c1
InChIInChI=1S/C25H24N4O2S/c1-17(30)19-8-5-9-20(16-19)28-25-27-15-13-21(29-25)22-10-11-23(32-22)24(31)26-14-12-18-6-3-2-4-7-18/h2-11,13,15-17,30H,12,14H2,1H3,(H,26,31)(H,27,28,29)
InChIKeyVOYQLZMCJHGSHA-UHFFFAOYSA-N
MW444.56 g/mol
LogP4.97
Rot. Bonds8

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

5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(2-phenylethyl)thiophene-2-carboxamide (PubChem CID 59468476) has the molecular formula C25H24N4O2S and a molecular weight of 444.56 g/mol. Its IUPAC name is 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(2-phenylethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(2-phenylethyl)thiophene-2-carboxamide
PubChem CID59468476
Molecular FormulaC25H24N4O2S
Molecular Weight444.56 g/mol
Exact Mass444.16
IUPAC Name5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(2-phenylethyl)thiophene-2-carboxamide
SMILESCC(O)c1cccc(Nc2nccc(-c3ccc(C(=O)NCCc4ccccc4)s3)n2)c1
InChIInChI=1S/C25H24N4O2S/c1-17(30)19-8-5-9-20(16-19)28-25-27-15-13-21(29-25)22-10-11-23(32-22)24(31)26-14-12-18-6-3-2-4-7-18/h2-11,13,15-17,30H,12,14H2,1H3,(H,26,31)(H,27,28,29)
InChIKeyVOYQLZMCJHGSHA-UHFFFAOYSA-N
XLogP4.97
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 54.97
H-Bond Donors ≤ 53
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-(2-phenylethyl)thiophene-2-carboxamide?
The IUPAC name of 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(2-phenylethyl)thiophene-2-carboxamide (CID 59468476) is 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(2-phenylethyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(2-phenylethyl)thiophene-2-carboxamide?
The canonical SMILES for 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(2-phenylethyl)thiophene-2-carboxamide is CC(O)c1cccc(Nc2nccc(-c3ccc(C(=O)NCCc4ccccc4)s3)n2)c1.
What is the InChIKey of 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(2-phenylethyl)thiophene-2-carboxamide?
The InChIKey is VOYQLZMCJHGSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S/c1-17(30)19-8-5-9-20(16-19)28-25-27-15-13-21(29-25)22-10-11-23(32-22)24(31)26-14-12-18-6-3-2-4-7-18/h2-11,13,15-17,30H,12,14H2,1H3,(H,26,31)(H,27,28,29).
What are the key properties of 5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(2-phenylethyl)thiophene-2-carboxamide?
5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]-N-(2-phenylethyl)thiophene-2-carboxamide has a molecular weight of 444.56 g/mol, XLogP of 4.97, 8 rotatable bonds, 3 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-(2-phenylethyl)thiophene-2-carboxamide is sourced from PubChem (CID 59468476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).