[3-[1-[(5-amino-2-fluoro-4-methoxyphenyl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-methylcarbamic acid

C20H22ClFN6O5 — CID 155103003

About [3-[1-[(5-amino-2-fluoro-4-methoxyphenyl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-methylcarbamic acid

[3-[1-[(5-amino-2-fluoro-4-methoxyphenyl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-methylcarbamic acid (PubChem CID 155103003) has the molecular formula C20H22ClFN6O5 and a molecular weight of 480.88 g/mol. Its IUPAC name is [3-[1-[(5-amino-2-fluoro-4-methoxyphenyl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [3-[1-[(5-amino-2-fluoro-4-methoxyphenyl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-methylcarbamic acid
• PubChem CID: 155103003
• Molecular Formula: C20H22ClFN6O5
• Molecular Weight: 480.88 g/mol
• Exact Mass: 480.13
• IUPAC Name: [3-[1-[(5-amino-2-fluoro-4-methoxyphenyl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-methylcarbamic acid
• SMILES: COc1cc(F)c(COCC(C)NC(=O)c2cnn3c(N(C)C(=O)O)cc(Cl)nc23)cc1N
• InChI: InChI=1S/C20H22ClFN6O5/c1-10(8-33-9-11-4-14(23)15(32-3)5-13(11)22)25-19(29)12-7-24-28-17(27(2)20(30)31)6-16(21)26-18(12)28/h4-7,10H,8-9,23H2,1-3H3,(H,25,29)(H,30,31)
• InChIKey: LGZMQXWHPBTNMQ-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 144.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.88
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[1-[(5-amino-2-fluoro-4-methoxyphenyl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-methylcarbamic acid?

The IUPAC name of [3-[1-[(5-amino-2-fluoro-4-methoxyphenyl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-methylcarbamic acid (CID 155103003) is [3-[1-[(5-amino-2-fluoro-4-methoxyphenyl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-methylcarbamic acid.

What is the SMILES notation for [3-[1-[(5-amino-2-fluoro-4-methoxyphenyl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-methylcarbamic acid?

The canonical SMILES for [3-[1-[(5-amino-2-fluoro-4-methoxyphenyl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-methylcarbamic acid is COc1cc(F)c(COCC(C)NC(=O)c2cnn3c(N(C)C(=O)O)cc(Cl)nc23)cc1N.

What is the InChIKey of [3-[1-[(5-amino-2-fluoro-4-methoxyphenyl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-methylcarbamic acid?

The InChIKey is LGZMQXWHPBTNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN6O5/c1-10(8-33-9-11-4-14(23)15(32-3)5-13(11)22)25-19(29)12-7-24-28-17(27(2)20(30)31)6-16(21)26-18(12)28/h4-7,10H,8-9,23H2,1-3H3,(H,25,29)(H,30,31).

What are the key properties of [3-[1-[(5-amino-2-fluoro-4-methoxyphenyl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-methylcarbamic acid?

[3-[1-[(5-amino-2-fluoro-4-methoxyphenyl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-methylcarbamic acid has a molecular weight of 480.88 g/mol, XLogP of 2.56, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[1-[(5-amino-2-fluoro-4-methoxyphenyl)methoxy]propan-2-ylcarbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-methylcarbamic acid is sourced from PubChem (CID 155103003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).