ethyl N-benzyl-N-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]carbamate

C27H24F2N8O2 — CID 57330769

About ethyl N-benzyl-N-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]carbamate

ethyl N-benzyl-N-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]carbamate (PubChem CID 57330769) has the molecular formula C27H24F2N8O2 and a molecular weight of 530.54 g/mol. Its IUPAC name is ethyl N-benzyl-N-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]carbamate.

Molecular Properties

• Compound Name: ethyl N-benzyl-N-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]carbamate
• PubChem CID: 57330769
• Molecular Formula: C27H24F2N8O2
• Molecular Weight: 530.54 g/mol
• Exact Mass: 530.20
• IUPAC Name: ethyl N-benzyl-N-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]carbamate
• SMILES: CCOC(=O)N(Cc1ccccc1)c1c(N)nc(-n2nc(Cc3ccccc3F)c3ncc(F)cc32)nc1N
• InChI: InChI=1S/C27H24F2N8O2/c1-2-39-27(38)36(15-16-8-4-3-5-9-16)23-24(30)33-26(34-25(23)31)37-21-13-18(28)14-32-22(21)20(35-37)12-17-10-6-7-11-19(17)29/h3-11,13-14H,2,12,15H2,1H3,(H4,30,31,33,34)
• InChIKey: ZLVZVGHQFUVXIG-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 138.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.54
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl N-benzyl-N-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]carbamate (CID 57330769) is ethyl N-benzyl-N-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]carbamate.

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

The canonical SMILES for ethyl N-benzyl-N-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]carbamate is CCOC(=O)N(Cc1ccccc1)c1c(N)nc(-n2nc(Cc3ccccc3F)c3ncc(F)cc32)nc1N.

What is the InChIKey of ethyl N-benzyl-N-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]carbamate?

The InChIKey is ZLVZVGHQFUVXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N8O2/c1-2-39-27(38)36(15-16-8-4-3-5-9-16)23-24(30)33-26(34-25(23)31)37-21-13-18(28)14-32-22(21)20(35-37)12-17-10-6-7-11-19(17)29/h3-11,13-14H,2,12,15H2,1H3,(H4,30,31,33,34).

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

ethyl N-benzyl-N-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]carbamate has a molecular weight of 530.54 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-benzyl-N-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]carbamate is sourced from PubChem (CID 57330769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).