2-[(2,4-dimethylpyrrolidin-2-yl)methoxy]-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one

C30H36FN5O4 — CID 171650658

About 2-[(2,4-dimethylpyrrolidin-2-yl)methoxy]-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one

2-[(2,4-dimethylpyrrolidin-2-yl)methoxy]-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 171650658) has the molecular formula C30H36FN5O4 and a molecular weight of 549.65 g/mol. Its IUPAC name is 2-[(2,4-dimethylpyrrolidin-2-yl)methoxy]-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 2-[(2,4-dimethylpyrrolidin-2-yl)methoxy]-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
• PubChem CID: 171650658
• Molecular Formula: C30H36FN5O4
• Molecular Weight: 549.65 g/mol
• Exact Mass: 549.28
• IUPAC Name: 2-[(2,4-dimethylpyrrolidin-2-yl)methoxy]-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
• SMILES: CCc1c(F)ccc2cc(O)cc(N3Cc4nc(OCC5(C)CC(C)CN5)nc(N5CCCOCC5)c4C3=O)c12
• InChI: InChI=1S/C30H36FN5O4/c1-4-21-22(31)7-6-19-12-20(37)13-24(25(19)21)36-16-23-26(28(36)38)27(35-8-5-10-39-11-9-35)34-29(33-23)40-17-30(3)14-18(2)15-32-30/h6-7,12-13,18,32,37H,4-5,8-11,14-17H2,1-3H3
• InChIKey: DGBZAKFVVGLWEY-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 100.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.65
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[(2,4-dimethylpyrrolidin-2-yl)methoxy]-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 171650658) is 2-[(2,4-dimethylpyrrolidin-2-yl)methoxy]-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one.

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

The canonical SMILES for 2-[(2,4-dimethylpyrrolidin-2-yl)methoxy]-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one is CCc1c(F)ccc2cc(O)cc(N3Cc4nc(OCC5(C)CC(C)CN5)nc(N5CCCOCC5)c4C3=O)c12.

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

The InChIKey is DGBZAKFVVGLWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN5O4/c1-4-21-22(31)7-6-19-12-20(37)13-24(25(19)21)36-16-23-26(28(36)38)27(35-8-5-10-39-11-9-35)34-29(33-23)40-17-30(3)14-18(2)15-32-30/h6-7,12-13,18,32,37H,4-5,8-11,14-17H2,1-3H3.

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

2-[(2,4-dimethylpyrrolidin-2-yl)methoxy]-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 549.65 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,4-dimethylpyrrolidin-2-yl)methoxy]-6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 171650658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).