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

C26H22F2N8O2 — CID 57330770

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

methyl 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 57330770) has the molecular formula C26H22F2N8O2 and a molecular weight of 516.51 g/mol. Its IUPAC name is methyl 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: methyl 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: 57330770
• Molecular Formula: C26H22F2N8O2
• Molecular Weight: 516.51 g/mol
• Exact Mass: 516.18
• IUPAC Name: methyl 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: COC(=O)N(Cc1ccccc1)c1c(N)nc(-n2nc(Cc3ccccc3F)c3ncc(F)cc32)nc1N
• InChI: InChI=1S/C26H22F2N8O2/c1-38-26(37)35(14-15-7-3-2-4-8-15)22-23(29)32-25(33-24(22)30)36-20-12-17(27)13-31-21(20)19(34-36)11-16-9-5-6-10-18(16)28/h2-10,12-13H,11,14H2,1H3,(H4,29,30,32,33)
• InChIKey: UNFNTQUZIIKRAM-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 138.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.51
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 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 methyl 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 57330770) is methyl 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 methyl 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 methyl 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 COC(=O)N(Cc1ccccc1)c1c(N)nc(-n2nc(Cc3ccccc3F)c3ncc(F)cc32)nc1N.

What is the InChIKey of methyl 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 UNFNTQUZIIKRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N8O2/c1-38-26(37)35(14-15-7-3-2-4-8-15)22-23(29)32-25(33-24(22)30)36-20-12-17(27)13-31-21(20)19(34-36)11-16-9-5-6-10-18(16)28/h2-10,12-13H,11,14H2,1H3,(H4,29,30,32,33).

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

methyl 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 516.51 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 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 57330770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).