[4,6-diamino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-methylcarbamic acid;phosphoric acid

C19H19F2N8O6P — CID 66684187

About [4,6-diamino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-methylcarbamic acid;phosphoric acid

[4,6-diamino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-methylcarbamic acid;phosphoric acid (PubChem CID 66684187) has the molecular formula C19H19F2N8O6P and a molecular weight of 524.38 g/mol. Its IUPAC name is [4,6-diamino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-methylcarbamic acid;phosphoric acid.

Molecular Properties

• Compound Name: [4,6-diamino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-methylcarbamic acid;phosphoric acid
• PubChem CID: 66684187
• Molecular Formula: C19H19F2N8O6P
• Molecular Weight: 524.38 g/mol
• Exact Mass: 524.11
• IUPAC Name: [4,6-diamino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-methylcarbamic acid;phosphoric acid
• SMILES: CN(C(=O)O)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc1N.O=P(O)(O)O
• InChI: InChI=1S/C19H16F2N8O2.H3O4P/c1-28(19(30)31)14-15(22)25-17(26-16(14)23)13-11-6-10(20)7-24-18(11)29(27-13)8-9-4-2-3-5-12(9)21;1-5(2,3)4/h2-7H,8H2,1H3,(H,30,31)(H4,22,23,25,26);(H3,1,2,3,4)
• InChIKey: UKWRKZWAFKSMSX-UHFFFAOYSA-N
• XLogP: 1.56
• TPSA: 226.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.38
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [4,6-diamino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-methylcarbamic acid;phosphoric acid (CID 66684187) is [4,6-diamino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-methylcarbamic acid;phosphoric acid.

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

The canonical SMILES for [4,6-diamino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-methylcarbamic acid;phosphoric acid is CN(C(=O)O)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc1N.O=P(O)(O)O.

What is the InChIKey of [4,6-diamino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-methylcarbamic acid;phosphoric acid?

The InChIKey is UKWRKZWAFKSMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N8O2.H3O4P/c1-28(19(30)31)14-15(22)25-17(26-16(14)23)13-11-6-10(20)7-24-18(11)29(27-13)8-9-4-2-3-5-12(9)21;1-5(2,3)4/h2-7H,8H2,1H3,(H,30,31)(H4,22,23,25,26);(H3,1,2,3,4).

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

[4,6-diamino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-methylcarbamic acid;phosphoric acid has a molecular weight of 524.38 g/mol, XLogP of 1.56, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4,6-diamino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-methylcarbamic acid;phosphoric acid is sourced from PubChem (CID 66684187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).