[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-3-yl]-pyrrolidin-1-ylmethanone

C21H22N4O2S — CID 59468544

IUPAC[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-3-yl]-pyrrolidin-1-ylmethanone
SMILESCC(O)c1cccc(Nc2nccc(-c3cc(C(=O)N4CCCC4)cs3)n2)c1
InChIInChI=1S/C21H22N4O2S/c1-14(26)15-5-4-6-17(11-15)23-21-22-8-7-18(24-21)19-12-16(13-28-19)20(27)25-9-2-3-10-25/h4-8,11-14,26H,2-3,9-10H2,1H3,(H,22,23,24)
InChIKeyNQXYPRBYGAJFNO-UHFFFAOYSA-N
MW394.50 g/mol
LogP4.24
Rot. Bonds5

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

[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 59468544) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is [5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID59468544
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-3-yl]-pyrrolidin-1-ylmethanone
SMILESCC(O)c1cccc(Nc2nccc(-c3cc(C(=O)N4CCCC4)cs3)n2)c1
InChIInChI=1S/C21H22N4O2S/c1-14(26)15-5-4-6-17(11-15)23-21-22-8-7-18(24-21)19-12-16(13-28-19)20(27)25-9-2-3-10-25/h4-8,11-14,26H,2-3,9-10H2,1H3,(H,22,23,24)
InChIKeyNQXYPRBYGAJFNO-UHFFFAOYSA-N
XLogP4.24
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.24
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-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-3-yl]-pyrrolidin-1-ylmethanone (CID 59468544) is [5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-3-yl]-pyrrolidin-1-ylmethanone is CC(O)c1cccc(Nc2nccc(-c3cc(C(=O)N4CCCC4)cs3)n2)c1.
What is the InChIKey of [5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is NQXYPRBYGAJFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-14(26)15-5-4-6-17(11-15)23-21-22-8-7-18(24-21)19-12-16(13-28-19)20(27)25-9-2-3-10-25/h4-8,11-14,26H,2-3,9-10H2,1H3,(H,22,23,24).
What are the key properties of [5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-3-yl]-pyrrolidin-1-ylmethanone?
[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 394.50 g/mol, XLogP of 4.24, 5 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-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 59468544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).