[4,6-diamino-1-chloro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2-methylpyrimidin-5-yl]-propan-2-ylcarbamic acid

C22H24ClFN8O2 — CID 87074613

About [4,6-diamino-1-chloro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2-methylpyrimidin-5-yl]-propan-2-ylcarbamic acid

[4,6-diamino-1-chloro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2-methylpyrimidin-5-yl]-propan-2-ylcarbamic acid (PubChem CID 87074613) has the molecular formula C22H24ClFN8O2 and a molecular weight of 486.94 g/mol. Its IUPAC name is [4,6-diamino-1-chloro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2-methylpyrimidin-5-yl]-propan-2-ylcarbamic acid.

Molecular Properties

• Compound Name: [4,6-diamino-1-chloro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2-methylpyrimidin-5-yl]-propan-2-ylcarbamic acid
• PubChem CID: 87074613
• Molecular Formula: C22H24ClFN8O2
• Molecular Weight: 486.94 g/mol
• Exact Mass: 486.17
• IUPAC Name: [4,6-diamino-1-chloro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2-methylpyrimidin-5-yl]-propan-2-ylcarbamic acid
• SMILES: CC(C)N(C(=O)O)C1=C(N)N(Cl)C(C)(c2nn(Cc3ccccc3F)c3ncccc23)N=C1N
• InChI: InChI=1S/C22H24ClFN8O2/c1-12(2)31(21(33)34)16-18(25)28-22(3,32(23)19(16)26)17-14-8-6-10-27-20(14)30(29-17)11-13-7-4-5-9-15(13)24/h4-10,12H,11,26H2,1-3H3,(H2,25,28)(H,33,34)
• InChIKey: VDBWQYISJYYZIM-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 138.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.94
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4,6-diamino-1-chloro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2-methylpyrimidin-5-yl]-propan-2-ylcarbamic acid?

The IUPAC name of [4,6-diamino-1-chloro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2-methylpyrimidin-5-yl]-propan-2-ylcarbamic acid (CID 87074613) is [4,6-diamino-1-chloro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2-methylpyrimidin-5-yl]-propan-2-ylcarbamic acid.

What is the SMILES notation for [4,6-diamino-1-chloro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2-methylpyrimidin-5-yl]-propan-2-ylcarbamic acid?

The canonical SMILES for [4,6-diamino-1-chloro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2-methylpyrimidin-5-yl]-propan-2-ylcarbamic acid is CC(C)N(C(=O)O)C1=C(N)N(Cl)C(C)(c2nn(Cc3ccccc3F)c3ncccc23)N=C1N.

What is the InChIKey of [4,6-diamino-1-chloro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2-methylpyrimidin-5-yl]-propan-2-ylcarbamic acid?

The InChIKey is VDBWQYISJYYZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN8O2/c1-12(2)31(21(33)34)16-18(25)28-22(3,32(23)19(16)26)17-14-8-6-10-27-20(14)30(29-17)11-13-7-4-5-9-15(13)24/h4-10,12H,11,26H2,1-3H3,(H2,25,28)(H,33,34).

What are the key properties of [4,6-diamino-1-chloro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2-methylpyrimidin-5-yl]-propan-2-ylcarbamic acid?

[4,6-diamino-1-chloro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2-methylpyrimidin-5-yl]-propan-2-ylcarbamic acid has a molecular weight of 486.94 g/mol, XLogP of 3.13, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4,6-diamino-1-chloro-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2-methylpyrimidin-5-yl]-propan-2-ylcarbamic acid is sourced from PubChem (CID 87074613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).