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

C22H24N4O2S — CID 59468376

IUPAC[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-3-yl]-piperidin-1-ylmethanone
SMILESCC(O)c1cccc(Nc2nccc(-c3cc(C(=O)N4CCCCC4)cs3)n2)c1
InChIInChI=1S/C22H24N4O2S/c1-15(27)16-6-5-7-18(12-16)24-22-23-9-8-19(25-22)20-13-17(14-29-20)21(28)26-10-3-2-4-11-26/h5-9,12-15,27H,2-4,10-11H2,1H3,(H,23,24,25)
InChIKeyVILNMFRFFCAHKT-UHFFFAOYSA-N
MW408.53 g/mol
LogP4.63
Rot. Bonds5

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

[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-3-yl]-piperidin-1-ylmethanone (PubChem CID 59468376) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is [5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-3-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-3-yl]-piperidin-1-ylmethanone
PubChem CID59468376
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-3-yl]-piperidin-1-ylmethanone
SMILESCC(O)c1cccc(Nc2nccc(-c3cc(C(=O)N4CCCCC4)cs3)n2)c1
InChIInChI=1S/C22H24N4O2S/c1-15(27)16-6-5-7-18(12-16)24-22-23-9-8-19(25-22)20-13-17(14-29-20)21(28)26-10-3-2-4-11-26/h5-9,12-15,27H,2-4,10-11H2,1H3,(H,23,24,25)
InChIKeyVILNMFRFFCAHKT-UHFFFAOYSA-N
XLogP4.63
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 54.63
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]-piperidin-1-ylmethanone?
The IUPAC name of [5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-3-yl]-piperidin-1-ylmethanone (CID 59468376) is [5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-3-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-3-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-3-yl]-piperidin-1-ylmethanone is CC(O)c1cccc(Nc2nccc(-c3cc(C(=O)N4CCCCC4)cs3)n2)c1.
What is the InChIKey of [5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-3-yl]-piperidin-1-ylmethanone?
The InChIKey is VILNMFRFFCAHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-15(27)16-6-5-7-18(12-16)24-22-23-9-8-19(25-22)20-13-17(14-29-20)21(28)26-10-3-2-4-11-26/h5-9,12-15,27H,2-4,10-11H2,1H3,(H,23,24,25).
What are the key properties of [5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-3-yl]-piperidin-1-ylmethanone?
[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-3-yl]-piperidin-1-ylmethanone has a molecular weight of 408.53 g/mol, XLogP of 4.63, 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]-piperidin-1-ylmethanone is sourced from PubChem (CID 59468376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).