3-[3-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]propanoylamino]thiophene-2-carboxylic acid

C18H22N4O3S — CID 91831421

IUPAC3-[3-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]propanoylamino]thiophene-2-carboxylic acid
SMILESCC(C)Cc1ncc2c(n1)CN(CCC(=O)Nc1ccsc1C(=O)O)C2
InChIInChI=1S/C18H22N4O3S/c1-11(2)7-15-19-8-12-9-22(10-14(12)20-15)5-3-16(23)21-13-4-6-26-17(13)18(24)25/h4,6,8,11H,3,5,7,9-10H2,1-2H3,(H,21,23)(H,24,25)
InChIKeyPQOMRABCLSPQNV-UHFFFAOYSA-N
MW374.47 g/mol
LogP2.78
Rot. Bonds7

About 3-[3-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]propanoylamino]thiophene-2-carboxylic acid

3-[3-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]propanoylamino]thiophene-2-carboxylic acid (PubChem CID 91831421) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is 3-[3-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]propanoylamino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]propanoylamino]thiophene-2-carboxylic acid
PubChem CID91831421
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name3-[3-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]propanoylamino]thiophene-2-carboxylic acid
SMILESCC(C)Cc1ncc2c(n1)CN(CCC(=O)Nc1ccsc1C(=O)O)C2
InChIInChI=1S/C18H22N4O3S/c1-11(2)7-15-19-8-12-9-22(10-14(12)20-15)5-3-16(23)21-13-4-6-26-17(13)18(24)25/h4,6,8,11H,3,5,7,9-10H2,1-2H3,(H,21,23)(H,24,25)
InChIKeyPQOMRABCLSPQNV-UHFFFAOYSA-N
XLogP2.78
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]propanoylamino]thiophene-2-carboxylic acid?
The IUPAC name of 3-[3-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]propanoylamino]thiophene-2-carboxylic acid (CID 91831421) is 3-[3-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]propanoylamino]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[3-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]propanoylamino]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[3-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]propanoylamino]thiophene-2-carboxylic acid is CC(C)Cc1ncc2c(n1)CN(CCC(=O)Nc1ccsc1C(=O)O)C2.
What is the InChIKey of 3-[3-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]propanoylamino]thiophene-2-carboxylic acid?
The InChIKey is PQOMRABCLSPQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-11(2)7-15-19-8-12-9-22(10-14(12)20-15)5-3-16(23)21-13-4-6-26-17(13)18(24)25/h4,6,8,11H,3,5,7,9-10H2,1-2H3,(H,21,23)(H,24,25).
What are the key properties of 3-[3-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]propanoylamino]thiophene-2-carboxylic acid?
3-[3-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]propanoylamino]thiophene-2-carboxylic acid has a molecular weight of 374.47 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]propanoylamino]thiophene-2-carboxylic acid is sourced from PubChem (CID 91831421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).