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

C27H24F2N8O3 — CID 123788366

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

methyl 2-[[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-[(2-hydroxyphenyl)methyl]amino]acetate (PubChem CID 123788366) has the molecular formula C27H24F2N8O3 and a molecular weight of 546.54 g/mol. Its IUPAC name is methyl 2-[[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-[(2-hydroxyphenyl)methyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-[(2-hydroxyphenyl)methyl]amino]acetate
• PubChem CID: 123788366
• Molecular Formula: C27H24F2N8O3
• Molecular Weight: 546.54 g/mol
• Exact Mass: 546.19
• IUPAC Name: methyl 2-[[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-[(2-hydroxyphenyl)methyl]amino]acetate
• SMILES: COC(=O)CN(Cc1ccccc1O)c1c(N)nc(-n2nc(Cc3ccccc3F)c3ncc(F)cc32)nc1N
• InChI: InChI=1S/C27H24F2N8O3/c1-40-22(39)14-36(13-16-7-3-5-9-21(16)38)24-25(30)33-27(34-26(24)31)37-20-11-17(28)12-32-23(20)19(35-37)10-15-6-2-4-8-18(15)29/h2-9,11-12,38H,10,13-14H2,1H3,(H4,30,31,33,34)
• InChIKey: NHYKIBSVIYTLBK-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 158.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.54
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-[(2-hydroxyphenyl)methyl]amino]acetate (CID 123788366) is methyl 2-[[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-[(2-hydroxyphenyl)methyl]amino]acetate.

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

The canonical SMILES for methyl 2-[[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-[(2-hydroxyphenyl)methyl]amino]acetate is COC(=O)CN(Cc1ccccc1O)c1c(N)nc(-n2nc(Cc3ccccc3F)c3ncc(F)cc32)nc1N.

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

The InChIKey is NHYKIBSVIYTLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N8O3/c1-40-22(39)14-36(13-16-7-3-5-9-21(16)38)24-25(30)33-27(34-26(24)31)37-20-11-17(28)12-32-23(20)19(35-37)10-15-6-2-4-8-18(15)29/h2-9,11-12,38H,10,13-14H2,1H3,(H4,30,31,33,34).

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

methyl 2-[[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-[(2-hydroxyphenyl)methyl]amino]acetate has a molecular weight of 546.54 g/mol, XLogP of 3.13, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]-[(2-hydroxyphenyl)methyl]amino]acetate is sourced from PubChem (CID 123788366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).