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

C25H22N4O2S — CID 59468453

IUPAC1,3-dihydroisoindol-2-yl-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone
SMILESCC(O)c1cccc(Nc2nccc(-c3ccc(C(=O)N4Cc5ccccc5C4)s3)n2)c1
InChIInChI=1S/C25H22N4O2S/c1-16(30)17-7-4-8-20(13-17)27-25-26-12-11-21(28-25)22-9-10-23(32-22)24(31)29-14-18-5-2-3-6-19(18)15-29/h2-13,16,30H,14-15H2,1H3,(H,26,27,28)
InChIKeyKOCRBSBHEKBYQD-UHFFFAOYSA-N
MW442.54 g/mol
LogP5.16
Rot. Bonds5

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

1,3-dihydroisoindol-2-yl-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone (PubChem CID 59468453) has the molecular formula C25H22N4O2S and a molecular weight of 442.54 g/mol. Its IUPAC name is 1,3-dihydroisoindol-2-yl-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone.

Molecular Properties

Compound Name1,3-dihydroisoindol-2-yl-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone
PubChem CID59468453
Molecular FormulaC25H22N4O2S
Molecular Weight442.54 g/mol
Exact Mass442.15
IUPAC Name1,3-dihydroisoindol-2-yl-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone
SMILESCC(O)c1cccc(Nc2nccc(-c3ccc(C(=O)N4Cc5ccccc5C4)s3)n2)c1
InChIInChI=1S/C25H22N4O2S/c1-16(30)17-7-4-8-20(13-17)27-25-26-12-11-21(28-25)22-9-10-23(32-22)24(31)29-14-18-5-2-3-6-19(18)15-29/h2-13,16,30H,14-15H2,1H3,(H,26,27,28)
InChIKeyKOCRBSBHEKBYQD-UHFFFAOYSA-N
XLogP5.16
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroisoindol-2-yl-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone?
The IUPAC name of 1,3-dihydroisoindol-2-yl-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone (CID 59468453) is 1,3-dihydroisoindol-2-yl-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone.
What is the SMILES notation for 1,3-dihydroisoindol-2-yl-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone?
The canonical SMILES for 1,3-dihydroisoindol-2-yl-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone is CC(O)c1cccc(Nc2nccc(-c3ccc(C(=O)N4Cc5ccccc5C4)s3)n2)c1.
What is the InChIKey of 1,3-dihydroisoindol-2-yl-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone?
The InChIKey is KOCRBSBHEKBYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2S/c1-16(30)17-7-4-8-20(13-17)27-25-26-12-11-21(28-25)22-9-10-23(32-22)24(31)29-14-18-5-2-3-6-19(18)15-29/h2-13,16,30H,14-15H2,1H3,(H,26,27,28).
What are the key properties of 1,3-dihydroisoindol-2-yl-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone?
1,3-dihydroisoindol-2-yl-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone has a molecular weight of 442.54 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroisoindol-2-yl-[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]methanone is sourced from PubChem (CID 59468453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).