methyl 2-[(2-bromophenyl)methyl-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]amino]acetate

C27H23BrF2N8O2 — CID 123686346

About methyl 2-[(2-bromophenyl)methyl-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]amino]acetate

methyl 2-[(2-bromophenyl)methyl-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]amino]acetate (PubChem CID 123686346) has the molecular formula C27H23BrF2N8O2 and a molecular weight of 609.44 g/mol. Its IUPAC name is methyl 2-[(2-bromophenyl)methyl-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[(2-bromophenyl)methyl-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]amino]acetate
• PubChem CID: 123686346
• Molecular Formula: C27H23BrF2N8O2
• Molecular Weight: 609.44 g/mol
• Exact Mass: 608.11
• IUPAC Name: methyl 2-[(2-bromophenyl)methyl-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]amino]acetate
• SMILES: COC(=O)CN(Cc1ccccc1Br)c1c(N)nc(-n2nc(Cc3ccccc3F)c3ncc(F)cc32)nc1N
• InChI: InChI=1S/C27H23BrF2N8O2/c1-40-22(39)14-37(13-16-7-2-4-8-18(16)28)24-25(31)34-27(35-26(24)32)38-21-11-17(29)12-33-23(21)20(36-38)10-15-6-3-5-9-19(15)30/h2-9,11-12H,10,13-14H2,1H3,(H4,31,32,34,35)
• InChIKey: KGPROUMZLRFFKJ-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 138.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.44
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-bromophenyl)methyl-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]amino]acetate?

The IUPAC name of methyl 2-[(2-bromophenyl)methyl-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]amino]acetate (CID 123686346) is methyl 2-[(2-bromophenyl)methyl-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]amino]acetate.

What is the SMILES notation for methyl 2-[(2-bromophenyl)methyl-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]amino]acetate?

The canonical SMILES for methyl 2-[(2-bromophenyl)methyl-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]amino]acetate is COC(=O)CN(Cc1ccccc1Br)c1c(N)nc(-n2nc(Cc3ccccc3F)c3ncc(F)cc32)nc1N.

What is the InChIKey of methyl 2-[(2-bromophenyl)methyl-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]amino]acetate?

The InChIKey is KGPROUMZLRFFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrF2N8O2/c1-40-22(39)14-37(13-16-7-2-4-8-18(16)28)24-25(31)34-27(35-26(24)32)38-21-11-17(29)12-33-23(21)20(36-38)10-15-6-3-5-9-19(15)30/h2-9,11-12H,10,13-14H2,1H3,(H4,31,32,34,35).

What are the key properties of methyl 2-[(2-bromophenyl)methyl-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]amino]acetate?

methyl 2-[(2-bromophenyl)methyl-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]amino]acetate has a molecular weight of 609.44 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2-bromophenyl)methyl-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]amino]acetate is sourced from PubChem (CID 123686346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).