1-[2-[6-[[3-amino-5-[(2-chloro-6-fluorophenyl)methoxy]-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione

C28H26ClFN8O3 — CID 178141175

About 1-[2-[6-[[3-amino-5-[(2-chloro-6-fluorophenyl)methoxy]-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione

1-[2-[6-[[3-amino-5-[(2-chloro-6-fluorophenyl)methoxy]-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione (PubChem CID 178141175) has the molecular formula C28H26ClFN8O3 and a molecular weight of 577.02 g/mol. Its IUPAC name is 1-[2-[6-[[3-amino-5-[(2-chloro-6-fluorophenyl)methoxy]-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[2-[6-[[3-amino-5-[(2-chloro-6-fluorophenyl)methoxy]-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 178141175
• Molecular Formula: C28H26ClFN8O3
• Molecular Weight: 577.02 g/mol
• Exact Mass: 576.18
• IUPAC Name: 1-[2-[6-[[3-amino-5-[(2-chloro-6-fluorophenyl)methoxy]-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione
• SMILES: Cn1c(N2CCC(=O)NC2=O)cnc1-c1ccc2c(n1)CN(Cc1ncc(OCc3c(F)cccc3Cl)cc1N)C2
• InChI: InChI=1S/C28H26ClFN8O3/c1-36-26(38-8-7-25(39)35-28(38)40)11-33-27(36)22-6-5-16-12-37(13-23(16)34-22)14-24-21(31)9-17(10-32-24)41-15-18-19(29)3-2-4-20(18)30/h2-6,9-11H,7-8,12-15,31H2,1H3,(H,35,39,40)
• InChIKey: FRTCRIWMWIKCPQ-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 131.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.02
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-[[3-amino-5-[(2-chloro-6-fluorophenyl)methoxy]-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[2-[6-[[3-amino-5-[(2-chloro-6-fluorophenyl)methoxy]-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione (CID 178141175) is 1-[2-[6-[[3-amino-5-[(2-chloro-6-fluorophenyl)methoxy]-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[2-[6-[[3-amino-5-[(2-chloro-6-fluorophenyl)methoxy]-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[2-[6-[[3-amino-5-[(2-chloro-6-fluorophenyl)methoxy]-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione is Cn1c(N2CCC(=O)NC2=O)cnc1-c1ccc2c(n1)CN(Cc1ncc(OCc3c(F)cccc3Cl)cc1N)C2.

What is the InChIKey of 1-[2-[6-[[3-amino-5-[(2-chloro-6-fluorophenyl)methoxy]-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione?

The InChIKey is FRTCRIWMWIKCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClFN8O3/c1-36-26(38-8-7-25(39)35-28(38)40)11-33-27(36)22-6-5-16-12-37(13-23(16)34-22)14-24-21(31)9-17(10-32-24)41-15-18-19(29)3-2-4-20(18)30/h2-6,9-11H,7-8,12-15,31H2,1H3,(H,35,39,40).

What are the key properties of 1-[2-[6-[[3-amino-5-[(2-chloro-6-fluorophenyl)methoxy]-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione?

1-[2-[6-[[3-amino-5-[(2-chloro-6-fluorophenyl)methoxy]-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione has a molecular weight of 577.02 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[6-[[3-amino-5-[(2-chloro-6-fluorophenyl)methoxy]-2-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 178141175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).