2-(2,6-difluorophenyl)-4-[4-[1-(2-morpholin-4-ylethyl)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one

C28H28F2N6O3 — CID 118347786

About 2-(2,6-difluorophenyl)-4-[4-[1-(2-morpholin-4-ylethyl)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one

2-(2,6-difluorophenyl)-4-[4-[1-(2-morpholin-4-ylethyl)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 118347786) has the molecular formula C28H28F2N6O3 and a molecular weight of 534.57 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-[4-[1-(2-morpholin-4-ylethyl)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 2-(2,6-difluorophenyl)-4-[4-[1-(2-morpholin-4-ylethyl)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
• PubChem CID: 118347786
• Molecular Formula: C28H28F2N6O3
• Molecular Weight: 534.57 g/mol
• Exact Mass: 534.22
• IUPAC Name: 2-(2,6-difluorophenyl)-4-[4-[1-(2-morpholin-4-ylethyl)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
• SMILES: O=C1NCc2nc(-c3c(F)cccc3F)nc(Nc3ccc(C4CCN(CCN5CCOCC5)C4=O)cc3)c21
• InChI: InChI=1S/C28H28F2N6O3/c29-20-2-1-3-21(30)23(20)25-33-22-16-31-27(37)24(22)26(34-25)32-18-6-4-17(5-7-18)19-8-9-36(28(19)38)11-10-35-12-14-39-15-13-35/h1-7,19H,8-16H2,(H,31,37)(H,32,33,34)
• InChIKey: LVYJEIVDYLSTIN-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.57
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-4-[4-[1-(2-morpholin-4-ylethyl)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?

The IUPAC name of 2-(2,6-difluorophenyl)-4-[4-[1-(2-morpholin-4-ylethyl)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (CID 118347786) is 2-(2,6-difluorophenyl)-4-[4-[1-(2-morpholin-4-ylethyl)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.

What is the SMILES notation for 2-(2,6-difluorophenyl)-4-[4-[1-(2-morpholin-4-ylethyl)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?

The canonical SMILES for 2-(2,6-difluorophenyl)-4-[4-[1-(2-morpholin-4-ylethyl)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is O=C1NCc2nc(-c3c(F)cccc3F)nc(Nc3ccc(C4CCN(CCN5CCOCC5)C4=O)cc3)c21.

What is the InChIKey of 2-(2,6-difluorophenyl)-4-[4-[1-(2-morpholin-4-ylethyl)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?

The InChIKey is LVYJEIVDYLSTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N6O3/c29-20-2-1-3-21(30)23(20)25-33-22-16-31-27(37)24(22)26(34-25)32-18-6-4-17(5-7-18)19-8-9-36(28(19)38)11-10-35-12-14-39-15-13-35/h1-7,19H,8-16H2,(H,31,37)(H,32,33,34).

What are the key properties of 2-(2,6-difluorophenyl)-4-[4-[1-(2-morpholin-4-ylethyl)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?

2-(2,6-difluorophenyl)-4-[4-[1-(2-morpholin-4-ylethyl)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 534.57 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-difluorophenyl)-4-[4-[1-(2-morpholin-4-ylethyl)-2-oxopyrrolidin-3-yl]anilino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 118347786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).