1-[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]pyrrolidine-3-carbonitrile

C31H32F2N6O3 — CID 171650963

About 1-[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]pyrrolidine-3-carbonitrile

1-[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]pyrrolidine-3-carbonitrile (PubChem CID 171650963) has the molecular formula C31H32F2N6O3 and a molecular weight of 574.63 g/mol. Its IUPAC name is 1-[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]pyrrolidine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]pyrrolidine-3-carbonitrile
• PubChem CID: 171650963
• Molecular Formula: C31H32F2N6O3
• Molecular Weight: 574.63 g/mol
• Exact Mass: 574.25
• IUPAC Name: 1-[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]pyrrolidine-3-carbonitrile
• SMILES: CCc1c(F)ccc2cc(O)cc(N3Cc4nc(OCC56CCCN5CC(F)C6)nc(N5CCC(C#N)C5)c4C3=O)c12
• InChI: InChI=1S/C31H32F2N6O3/c1-2-22-23(33)5-4-19-10-21(40)11-25(26(19)22)39-16-24-27(29(39)41)28(37-9-6-18(13-34)14-37)36-30(35-24)42-17-31-7-3-8-38(31)15-20(32)12-31/h4-5,10-11,18,20,40H,2-3,6-9,12,14-17H2,1H3
• InChIKey: RYRJTFZTLMUGTM-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 105.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.63
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]pyrrolidine-3-carbonitrile?

The IUPAC name of 1-[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]pyrrolidine-3-carbonitrile (CID 171650963) is 1-[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]pyrrolidine-3-carbonitrile.

What is the SMILES notation for 1-[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]pyrrolidine-3-carbonitrile?

The canonical SMILES for 1-[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]pyrrolidine-3-carbonitrile is CCc1c(F)ccc2cc(O)cc(N3Cc4nc(OCC56CCCN5CC(F)C6)nc(N5CCC(C#N)C5)c4C3=O)c12.

What is the InChIKey of 1-[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]pyrrolidine-3-carbonitrile?

The InChIKey is RYRJTFZTLMUGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N6O3/c1-2-22-23(33)5-4-19-10-21(40)11-25(26(19)22)39-16-24-27(29(39)41)28(37-9-6-18(13-34)14-37)36-30(35-24)42-17-31-7-3-8-38(31)15-20(32)12-31/h4-5,10-11,18,20,40H,2-3,6-9,12,14-17H2,1H3.

What are the key properties of 1-[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]pyrrolidine-3-carbonitrile?

1-[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]pyrrolidine-3-carbonitrile has a molecular weight of 574.63 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]pyrrolidine-3-carbonitrile is sourced from PubChem (CID 171650963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).