4-[[4-fluoro-3-[2-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

C27H23FN6O3 — CID 129099520

About 4-[[4-fluoro-3-[2-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

4-[[4-fluoro-3-[2-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 129099520) has the molecular formula C27H23FN6O3 and a molecular weight of 498.52 g/mol. Its IUPAC name is 4-[[4-fluoro-3-[2-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

• Compound Name: 4-[[4-fluoro-3-[2-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
• PubChem CID: 129099520
• Molecular Formula: C27H23FN6O3
• Molecular Weight: 498.52 g/mol
• Exact Mass: 498.18
• IUPAC Name: 4-[[4-fluoro-3-[2-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
• SMILES: O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1Cc2cnc(NC3C4COCC43)nc2C1
• InChI: InChI=1S/C27H23FN6O3/c28-21-6-5-14(8-22-16-3-1-2-4-17(16)25(35)33-32-22)7-18(21)26(36)34-10-15-9-29-27(30-23(15)11-34)31-24-19-12-37-13-20(19)24/h1-7,9,19-20,24H,8,10-13H2,(H,33,35)(H,29,30,31)
• InChIKey: PQAKMXOLWMUSKD-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 113.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.52
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-[2-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?

The IUPAC name of 4-[[4-fluoro-3-[2-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (CID 129099520) is 4-[[4-fluoro-3-[2-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.

What is the SMILES notation for 4-[[4-fluoro-3-[2-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?

The canonical SMILES for 4-[[4-fluoro-3-[2-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1Cc2cnc(NC3C4COCC43)nc2C1.

What is the InChIKey of 4-[[4-fluoro-3-[2-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?

The InChIKey is PQAKMXOLWMUSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN6O3/c28-21-6-5-14(8-22-16-3-1-2-4-17(16)25(35)33-32-22)7-18(21)26(36)34-10-15-9-29-27(30-23(15)11-34)31-24-19-12-37-13-20(19)24/h1-7,9,19-20,24H,8,10-13H2,(H,33,35)(H,29,30,31).

What are the key properties of 4-[[4-fluoro-3-[2-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?

4-[[4-fluoro-3-[2-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 498.52 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-fluoro-3-[2-(3-oxabicyclo[3.1.0]hexan-6-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 129099520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).