[5-[2-[[3-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-2-yl]-(3-methylpyrrolidin-1-yl)methanone

C23H25N3O2S — CID 59607480

IUPAC[5-[2-[[3-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-2-yl]-(3-methylpyrrolidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2ccc(-c3ccnc(Cc4cccc(C(C)O)c4)n3)s2)C1
InChIInChI=1S/C23H25N3O2S/c1-15-9-11-26(14-15)23(28)21-7-6-20(29-21)19-8-10-24-22(25-19)13-17-4-3-5-18(12-17)16(2)27/h3-8,10,12,15-16,27H,9,11,13-14H2,1-2H3
InChIKeyMLEMRCOMFRZQMI-UHFFFAOYSA-N
MW407.54 g/mol
LogP4.33
Rot. Bonds5

About [5-[2-[[3-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-2-yl]-(3-methylpyrrolidin-1-yl)methanone

[5-[2-[[3-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-2-yl]-(3-methylpyrrolidin-1-yl)methanone (PubChem CID 59607480) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is [5-[2-[[3-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-2-yl]-(3-methylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[5-[2-[[3-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-2-yl]-(3-methylpyrrolidin-1-yl)methanone
PubChem CID59607480
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC Name[5-[2-[[3-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-2-yl]-(3-methylpyrrolidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2ccc(-c3ccnc(Cc4cccc(C(C)O)c4)n3)s2)C1
InChIInChI=1S/C23H25N3O2S/c1-15-9-11-26(14-15)23(28)21-7-6-20(29-21)19-8-10-24-22(25-19)13-17-4-3-5-18(12-17)16(2)27/h3-8,10,12,15-16,27H,9,11,13-14H2,1-2H3
InChIKeyMLEMRCOMFRZQMI-UHFFFAOYSA-N
XLogP4.33
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-[2-[[3-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-2-yl]-(3-methylpyrrolidin-1-yl)methanone?
The IUPAC name of [5-[2-[[3-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-2-yl]-(3-methylpyrrolidin-1-yl)methanone (CID 59607480) is [5-[2-[[3-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-2-yl]-(3-methylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [5-[2-[[3-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-2-yl]-(3-methylpyrrolidin-1-yl)methanone?
The canonical SMILES for [5-[2-[[3-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-2-yl]-(3-methylpyrrolidin-1-yl)methanone is CC1CCN(C(=O)c2ccc(-c3ccnc(Cc4cccc(C(C)O)c4)n3)s2)C1.
What is the InChIKey of [5-[2-[[3-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-2-yl]-(3-methylpyrrolidin-1-yl)methanone?
The InChIKey is MLEMRCOMFRZQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-15-9-11-26(14-15)23(28)21-7-6-20(29-21)19-8-10-24-22(25-19)13-17-4-3-5-18(12-17)16(2)27/h3-8,10,12,15-16,27H,9,11,13-14H2,1-2H3.
What are the key properties of [5-[2-[[3-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-2-yl]-(3-methylpyrrolidin-1-yl)methanone?
[5-[2-[[3-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-2-yl]-(3-methylpyrrolidin-1-yl)methanone has a molecular weight of 407.54 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[[3-(1-hydroxyethyl)phenyl]methyl]pyrimidin-4-yl]thiophen-2-yl]-(3-methylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 59607480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).