5-[[1-[2-[(1-aminocyclopropyl)methylamino]-5-fluoro-3-pyridinyl]-2-hydroxyethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C₁₈H₂₀FN₇O₃ — CID 146530999

About 5-[[1-[2-[(1-aminocyclopropyl)methylamino]-5-fluoro-3-pyridinyl]-2-hydroxyethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

5-[[1-[2-[(1-aminocyclopropyl)methylamino]-5-fluoro-3-pyridinyl]-2-hydroxyethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 146530999) has the molecular formula C₁₈H₂₀FN₇O₃ and a molecular weight of 401.40 g/mol. Its IUPAC name is 5-[[1-[2-[(1-aminocyclopropyl)methylamino]-5-fluoro-3-pyridinyl]-2-hydroxyethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[1-[2-[(1-aminocyclopropyl)methylamino]-5-fluoro-3-pyridinyl]-2-hydroxyethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• PubChem CID: 146530999
• Molecular Formula: C₁₈H₂₀FN₇O₃
• Molecular Weight: 401.40 g/mol
• Exact Mass: 401.16
• IUPAC Name: 5-[[1-[2-[(1-aminocyclopropyl)methylamino]-5-fluoro-3-pyridinyl]-2-hydroxyethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• SMILES: NC1(CNc2ncc(F)cc2C(CO)Nc2ccn3ncc(C(=O)O)c3n2)CC1
• InChI: InChI=1S/C18H20FN7O3/c19-10-5-11(15(21-6-10)22-9-18(20)2-3-18)13(8-27)24-14-1-4-26-16(25-14)12(7-23-26)17(28)29/h1,4-7,13,27H,2-3,8-9,20H2,(H,21,22)(H,24,25)(H,28,29)
• InChIKey: FIQFUBRQFWDOBI-UHFFFAOYSA-N
• XLogP: 1.01
• TPSA: 150.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.40
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[2-[(1-aminocyclopropyl)methylamino]-5-fluoro-3-pyridinyl]-2-hydroxyethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?

The IUPAC name of 5-[[1-[2-[(1-aminocyclopropyl)methylamino]-5-fluoro-3-pyridinyl]-2-hydroxyethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 146530999) is 5-[[1-[2-[(1-aminocyclopropyl)methylamino]-5-fluoro-3-pyridinyl]-2-hydroxyethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

What is the SMILES notation for 5-[[1-[2-[(1-aminocyclopropyl)methylamino]-5-fluoro-3-pyridinyl]-2-hydroxyethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?

The canonical SMILES for 5-[[1-[2-[(1-aminocyclopropyl)methylamino]-5-fluoro-3-pyridinyl]-2-hydroxyethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is NC1(CNc2ncc(F)cc2C(CO)Nc2ccn3ncc(C(=O)O)c3n2)CC1.

What is the InChIKey of 5-[[1-[2-[(1-aminocyclopropyl)methylamino]-5-fluoro-3-pyridinyl]-2-hydroxyethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?

The InChIKey is FIQFUBRQFWDOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN7O3/c19-10-5-11(15(21-6-10)22-9-18(20)2-3-18)13(8-27)24-14-1-4-26-16(25-14)12(7-23-26)17(28)29/h1,4-7,13,27H,2-3,8-9,20H2,(H,21,22)(H,24,25)(H,28,29).

What are the key properties of 5-[[1-[2-[(1-aminocyclopropyl)methylamino]-5-fluoro-3-pyridinyl]-2-hydroxyethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?

5-[[1-[2-[(1-aminocyclopropyl)methylamino]-5-fluoro-3-pyridinyl]-2-hydroxyethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 401.40 g/mol, XLogP of 1.01, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[2-[(1-aminocyclopropyl)methylamino]-5-fluoro-3-pyridinyl]-2-hydroxyethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 146530999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146530999 — identifiers, structure, computed properties (public domain)

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