5-[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one

C19H16N6O2 — CID 146671191

IUPAC5-[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c1c(-c1cnc(N3CC(O)C3)nc1)cn2-c1ccccc1
InChIInChI=1S/C19H16N6O2/c26-14-8-24(9-14)19-20-6-12(7-21-19)15-10-25(13-4-2-1-3-5-13)17-16(15)18(27)23-11-22-17/h1-7,10-11,14,26H,8-9H2,(H,22,23,27)
InChIKeyHDCPBLPVZYRNJW-UHFFFAOYSA-N
MW360.38 g/mol
LogP1.35
Rot. Bonds3

About 5-[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one

5-[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 146671191) has the molecular formula C19H16N6O2 and a molecular weight of 360.38 g/mol. Its IUPAC name is 5-[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID146671191
Molecular FormulaC19H16N6O2
Molecular Weight360.38 g/mol
Exact Mass360.13
IUPAC Name5-[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c1c(-c1cnc(N3CC(O)C3)nc1)cn2-c1ccccc1
InChIInChI=1S/C19H16N6O2/c26-14-8-24(9-14)19-20-6-12(7-21-19)15-10-25(13-4-2-1-3-5-13)17-16(15)18(27)23-11-22-17/h1-7,10-11,14,26H,8-9H2,(H,22,23,27)
InChIKeyHDCPBLPVZYRNJW-UHFFFAOYSA-N
XLogP1.35
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one (CID 146671191) is 5-[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one is O=c1[nH]cnc2c1c(-c1cnc(N3CC(O)C3)nc1)cn2-c1ccccc1.
What is the InChIKey of 5-[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is HDCPBLPVZYRNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O2/c26-14-8-24(9-14)19-20-6-12(7-21-19)15-10-25(13-4-2-1-3-5-13)17-16(15)18(27)23-11-22-17/h1-7,10-11,14,26H,8-9H2,(H,22,23,27).
What are the key properties of 5-[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one?
5-[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 360.38 g/mol, XLogP of 1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-hydroxyazetidin-1-yl)pyrimidin-5-yl]-7-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 146671191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).