3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-2-ylpyrrole-2,5-dione

C18H15N5O3 — CID 10247216

IUPAC3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-2-ylpyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1ncccn1
InChIInChI=1S/C18H15N5O3/c24-9-3-8-23-10-12(11-4-1-5-21-16(11)23)13-14(18(26)22-17(13)25)15-19-6-2-7-20-15/h1-2,4-7,10,24H,3,8-9H2,(H,22,25,26)
InChIKeyGTPFSSNLGNPUKH-UHFFFAOYSA-N
MW349.35 g/mol
LogP0.78
Rot. Bonds5

About 3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-2-ylpyrrole-2,5-dione

3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-2-ylpyrrole-2,5-dione (PubChem CID 10247216) has the molecular formula C18H15N5O3 and a molecular weight of 349.35 g/mol. Its IUPAC name is 3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-2-ylpyrrole-2,5-dione
PubChem CID10247216
Molecular FormulaC18H15N5O3
Molecular Weight349.35 g/mol
Exact Mass349.12
IUPAC Name3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-2-ylpyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1ncccn1
InChIInChI=1S/C18H15N5O3/c24-9-3-8-23-10-12(11-4-1-5-21-16(11)23)13-14(18(26)22-17(13)25)15-19-6-2-7-20-15/h1-2,4-7,10,24H,3,8-9H2,(H,22,25,26)
InChIKeyGTPFSSNLGNPUKH-UHFFFAOYSA-N
XLogP0.78
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-2-ylpyrrole-2,5-dione (CID 10247216) is 3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-2-ylpyrrole-2,5-dione is O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1ncccn1.
What is the InChIKey of 3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-2-ylpyrrole-2,5-dione?
The InChIKey is GTPFSSNLGNPUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O3/c24-9-3-8-23-10-12(11-4-1-5-21-16(11)23)13-14(18(26)22-17(13)25)15-19-6-2-7-20-15/h1-2,4-7,10,24H,3,8-9H2,(H,22,25,26).
What are the key properties of 3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-2-ylpyrrole-2,5-dione?
3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-2-ylpyrrole-2,5-dione has a molecular weight of 349.35 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-pyrimidin-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 10247216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).