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

C28H26F2N8O2 — CID 123609111

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

methyl N-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-N-[(3-ethylphenyl)methyl]carbamate (PubChem CID 123609111) has the molecular formula C28H26F2N8O2 and a molecular weight of 544.57 g/mol. Its IUPAC name is methyl N-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-N-[(3-ethylphenyl)methyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-N-[(3-ethylphenyl)methyl]carbamate
• PubChem CID: 123609111
• Molecular Formula: C28H26F2N8O2
• Molecular Weight: 544.57 g/mol
• Exact Mass: 544.21
• IUPAC Name: methyl N-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-N-[(3-ethylphenyl)methyl]carbamate
• SMILES: CCc1cccc(CN(C(=O)OC)c2c(N)nc(-n3nc(Cc4ccccc4F)c4ncc(F)cc43)nc2N)c1
• InChI: InChI=1S/C28H26F2N8O2/c1-3-16-7-6-8-17(11-16)15-37(28(39)40-2)24-25(31)34-27(35-26(24)32)38-22-13-19(29)14-33-23(22)21(36-38)12-18-9-4-5-10-20(18)30/h4-11,13-14H,3,12,15H2,1-2H3,(H4,31,32,34,35)
• InChIKey: GDHGBTHXOGWGAM-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 138.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.57
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl N-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-N-[(3-ethylphenyl)methyl]carbamate (CID 123609111) is methyl N-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-N-[(3-ethylphenyl)methyl]carbamate.

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

The canonical SMILES for methyl N-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-N-[(3-ethylphenyl)methyl]carbamate is CCc1cccc(CN(C(=O)OC)c2c(N)nc(-n3nc(Cc4ccccc4F)c4ncc(F)cc43)nc2N)c1.

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

The InChIKey is GDHGBTHXOGWGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N8O2/c1-3-16-7-6-8-17(11-16)15-37(28(39)40-2)24-25(31)34-27(35-26(24)32)38-22-13-19(29)14-33-23(22)21(36-38)12-18-9-4-5-10-20(18)30/h4-11,13-14H,3,12,15H2,1-2H3,(H4,31,32,34,35).

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

methyl N-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-N-[(3-ethylphenyl)methyl]carbamate has a molecular weight of 544.57 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-N-[(3-ethylphenyl)methyl]carbamate is sourced from PubChem (CID 123609111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).