methyl N-[6-[3-[[2-amino-4,4-bis(4-fluorophenyl)-5-oxoimidazol-1-yl]methyl]benzoyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]carbamate

C31H25F2N7O4 — CID 135181550

About methyl N-[6-[3-[[2-amino-4,4-bis(4-fluorophenyl)-5-oxoimidazol-1-yl]methyl]benzoyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]carbamate

methyl N-[6-[3-[[2-amino-4,4-bis(4-fluorophenyl)-5-oxoimidazol-1-yl]methyl]benzoyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]carbamate (PubChem CID 135181550) has the molecular formula C31H25F2N7O4 and a molecular weight of 597.58 g/mol. Its IUPAC name is methyl N-[6-[3-[[2-amino-4,4-bis(4-fluorophenyl)-5-oxoimidazol-1-yl]methyl]benzoyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[6-[3-[[2-amino-4,4-bis(4-fluorophenyl)-5-oxoimidazol-1-yl]methyl]benzoyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]carbamate
• PubChem CID: 135181550
• Molecular Formula: C31H25F2N7O4
• Molecular Weight: 597.58 g/mol
• Exact Mass: 597.19
• IUPAC Name: methyl N-[6-[3-[[2-amino-4,4-bis(4-fluorophenyl)-5-oxoimidazol-1-yl]methyl]benzoyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]carbamate
• SMILES: COC(=O)Nc1ncc2c(n1)CN(C(=O)c1cccc(CN3C(=O)C(c4ccc(F)cc4)(c4ccc(F)cc4)N=C3N)c1)C2
• InChI: InChI=1S/C31H25F2N7O4/c1-44-30(43)37-29-35-14-20-16-39(17-25(20)36-29)26(41)19-4-2-3-18(13-19)15-40-27(42)31(38-28(40)34,21-5-9-23(32)10-6-21)22-7-11-24(33)12-8-22/h2-14H,15-17H2,1H3,(H2,34,38)(H,35,36,37,43)
• InChIKey: ZDJSJRNQRYKBIX-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 143.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.58
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[3-[[2-amino-4,4-bis(4-fluorophenyl)-5-oxoimidazol-1-yl]methyl]benzoyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]carbamate?

The IUPAC name of methyl N-[6-[3-[[2-amino-4,4-bis(4-fluorophenyl)-5-oxoimidazol-1-yl]methyl]benzoyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]carbamate (CID 135181550) is methyl N-[6-[3-[[2-amino-4,4-bis(4-fluorophenyl)-5-oxoimidazol-1-yl]methyl]benzoyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]carbamate.

What is the SMILES notation for methyl N-[6-[3-[[2-amino-4,4-bis(4-fluorophenyl)-5-oxoimidazol-1-yl]methyl]benzoyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]carbamate?

The canonical SMILES for methyl N-[6-[3-[[2-amino-4,4-bis(4-fluorophenyl)-5-oxoimidazol-1-yl]methyl]benzoyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]carbamate is COC(=O)Nc1ncc2c(n1)CN(C(=O)c1cccc(CN3C(=O)C(c4ccc(F)cc4)(c4ccc(F)cc4)N=C3N)c1)C2.

What is the InChIKey of methyl N-[6-[3-[[2-amino-4,4-bis(4-fluorophenyl)-5-oxoimidazol-1-yl]methyl]benzoyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]carbamate?

The InChIKey is ZDJSJRNQRYKBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F2N7O4/c1-44-30(43)37-29-35-14-20-16-39(17-25(20)36-29)26(41)19-4-2-3-18(13-19)15-40-27(42)31(38-28(40)34,21-5-9-23(32)10-6-21)22-7-11-24(33)12-8-22/h2-14H,15-17H2,1H3,(H2,34,38)(H,35,36,37,43).

What are the key properties of methyl N-[6-[3-[[2-amino-4,4-bis(4-fluorophenyl)-5-oxoimidazol-1-yl]methyl]benzoyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]carbamate?

methyl N-[6-[3-[[2-amino-4,4-bis(4-fluorophenyl)-5-oxoimidazol-1-yl]methyl]benzoyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]carbamate has a molecular weight of 597.58 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[6-[3-[[2-amino-4,4-bis(4-fluorophenyl)-5-oxoimidazol-1-yl]methyl]benzoyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]carbamate is sourced from PubChem (CID 135181550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).