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

C23H26N4O3S — CID 59468409

IUPAC[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-[2-(hydroxymethyl)piperidin-1-yl]methanone
SMILESCC(O)c1cccc(Nc2nccc(-c3ccc(C(=O)N4CCCCC4CO)s3)n2)c1
InChIInChI=1S/C23H26N4O3S/c1-15(29)16-5-4-6-17(13-16)25-23-24-11-10-19(26-23)20-8-9-21(31-20)22(30)27-12-3-2-7-18(27)14-28/h4-6,8-11,13,15,18,28-29H,2-3,7,12,14H2,1H3,(H,24,25,26)
InChIKeyZPCNJUVJZZFJDB-UHFFFAOYSA-N
MW438.55 g/mol
LogP3.99
Rot. Bonds6

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

[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-[2-(hydroxymethyl)piperidin-1-yl]methanone (PubChem CID 59468409) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is [5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-[2-(hydroxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-[2-(hydroxymethyl)piperidin-1-yl]methanone
PubChem CID59468409
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-[2-(hydroxymethyl)piperidin-1-yl]methanone
SMILESCC(O)c1cccc(Nc2nccc(-c3ccc(C(=O)N4CCCCC4CO)s3)n2)c1
InChIInChI=1S/C23H26N4O3S/c1-15(29)16-5-4-6-17(13-16)25-23-24-11-10-19(26-23)20-8-9-21(31-20)22(30)27-12-3-2-7-18(27)14-28/h4-6,8-11,13,15,18,28-29H,2-3,7,12,14H2,1H3,(H,24,25,26)
InChIKeyZPCNJUVJZZFJDB-UHFFFAOYSA-N
XLogP3.99
TPSA98.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-(hydroxymethyl)piperidin-1-yl]methanone?
The IUPAC name of [5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-[2-(hydroxymethyl)piperidin-1-yl]methanone (CID 59468409) is [5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-[2-(hydroxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-[2-(hydroxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for [5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-[2-(hydroxymethyl)piperidin-1-yl]methanone is CC(O)c1cccc(Nc2nccc(-c3ccc(C(=O)N4CCCCC4CO)s3)n2)c1.
What is the InChIKey of [5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-[2-(hydroxymethyl)piperidin-1-yl]methanone?
The InChIKey is ZPCNJUVJZZFJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-15(29)16-5-4-6-17(13-16)25-23-24-11-10-19(26-23)20-8-9-21(31-20)22(30)27-12-3-2-7-18(27)14-28/h4-6,8-11,13,15,18,28-29H,2-3,7,12,14H2,1H3,(H,24,25,26).
What are the key properties of [5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-[2-(hydroxymethyl)piperidin-1-yl]methanone?
[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-[2-(hydroxymethyl)piperidin-1-yl]methanone has a molecular weight of 438.55 g/mol, XLogP of 3.99, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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-(hydroxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 59468409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).