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

C24H28N4O2S — CID 59468361

IUPAC[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(2-propan-2-ylpyrrolidin-1-yl)methanone
SMILESCC(O)c1cccc(Nc2nccc(-c3ccc(C(=O)N4CCCC4C(C)C)s3)n2)c1
InChIInChI=1S/C24H28N4O2S/c1-15(2)20-8-5-13-28(20)23(30)22-10-9-21(31-22)19-11-12-25-24(27-19)26-18-7-4-6-17(14-18)16(3)29/h4,6-7,9-12,14-16,20,29H,5,8,13H2,1-3H3,(H,25,26,27)
InChIKeyQETCYLJAEYBVJH-UHFFFAOYSA-N
MW436.58 g/mol
LogP5.26
Rot. Bonds6

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

[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(2-propan-2-ylpyrrolidin-1-yl)methanone (PubChem CID 59468361) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is [5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(2-propan-2-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(2-propan-2-ylpyrrolidin-1-yl)methanone
PubChem CID59468361
Molecular FormulaC24H28N4O2S
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC Name[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(2-propan-2-ylpyrrolidin-1-yl)methanone
SMILESCC(O)c1cccc(Nc2nccc(-c3ccc(C(=O)N4CCCC4C(C)C)s3)n2)c1
InChIInChI=1S/C24H28N4O2S/c1-15(2)20-8-5-13-28(20)23(30)22-10-9-21(31-22)19-11-12-25-24(27-19)26-18-7-4-6-17(14-18)16(3)29/h4,6-7,9-12,14-16,20,29H,5,8,13H2,1-3H3,(H,25,26,27)
InChIKeyQETCYLJAEYBVJH-UHFFFAOYSA-N
XLogP5.26
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.58
LogP ≤ 55.26
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]thiophen-2-yl]-(2-propan-2-ylpyrrolidin-1-yl)methanone?
The IUPAC name of [5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(2-propan-2-ylpyrrolidin-1-yl)methanone (CID 59468361) is [5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(2-propan-2-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(2-propan-2-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for [5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(2-propan-2-ylpyrrolidin-1-yl)methanone is CC(O)c1cccc(Nc2nccc(-c3ccc(C(=O)N4CCCC4C(C)C)s3)n2)c1.
What is the InChIKey of [5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(2-propan-2-ylpyrrolidin-1-yl)methanone?
The InChIKey is QETCYLJAEYBVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S/c1-15(2)20-8-5-13-28(20)23(30)22-10-9-21(31-22)19-11-12-25-24(27-19)26-18-7-4-6-17(14-18)16(3)29/h4,6-7,9-12,14-16,20,29H,5,8,13H2,1-3H3,(H,25,26,27).
What are the key properties of [5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(2-propan-2-ylpyrrolidin-1-yl)methanone?
[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(2-propan-2-ylpyrrolidin-1-yl)methanone has a molecular weight of 436.58 g/mol, XLogP of 5.26, 6 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]thiophen-2-yl]-(2-propan-2-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 59468361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).