3-[5-[4-(cyclopropylamino)-1-methylpyrazolo[5,1-b]purin-7-yl]-2-fluorophenyl]propanoic acid

C20H19FN6O2 — CID 59655866

IUPAC3-[5-[4-(cyclopropylamino)-1-methylpyrazolo[5,1-b]purin-7-yl]-2-fluorophenyl]propanoic acid
SMILESCn1cnc2c(NC3CC3)nc3cc(-c4ccc(F)c(CCC(=O)O)c4)nn3c21
InChIInChI=1S/C20H19FN6O2/c1-26-10-22-18-19(23-13-4-5-13)24-16-9-15(25-27(16)20(18)26)12-2-6-14(21)11(8-12)3-7-17(28)29/h2,6,8-10,13H,3-5,7H2,1H3,(H,23,24)(H,28,29)
InChIKeyOTTGKMGFYAUMNS-UHFFFAOYSA-N
MW394.41 g/mol
LogP3.01
Rot. Bonds6

About 3-[5-[4-(cyclopropylamino)-1-methylpyrazolo[5,1-b]purin-7-yl]-2-fluorophenyl]propanoic acid

3-[5-[4-(cyclopropylamino)-1-methylpyrazolo[5,1-b]purin-7-yl]-2-fluorophenyl]propanoic acid (PubChem CID 59655866) has the molecular formula C20H19FN6O2 and a molecular weight of 394.41 g/mol. Its IUPAC name is 3-[5-[4-(cyclopropylamino)-1-methylpyrazolo[5,1-b]purin-7-yl]-2-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[5-[4-(cyclopropylamino)-1-methylpyrazolo[5,1-b]purin-7-yl]-2-fluorophenyl]propanoic acid
PubChem CID59655866
Molecular FormulaC20H19FN6O2
Molecular Weight394.41 g/mol
Exact Mass394.16
IUPAC Name3-[5-[4-(cyclopropylamino)-1-methylpyrazolo[5,1-b]purin-7-yl]-2-fluorophenyl]propanoic acid
SMILESCn1cnc2c(NC3CC3)nc3cc(-c4ccc(F)c(CCC(=O)O)c4)nn3c21
InChIInChI=1S/C20H19FN6O2/c1-26-10-22-18-19(23-13-4-5-13)24-16-9-15(25-27(16)20(18)26)12-2-6-14(21)11(8-12)3-7-17(28)29/h2,6,8-10,13H,3-5,7H2,1H3,(H,23,24)(H,28,29)
InChIKeyOTTGKMGFYAUMNS-UHFFFAOYSA-N
XLogP3.01
TPSA97.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[5-[4-(cyclopropylamino)-1-methylpyrazolo[5,1-b]purin-7-yl]-2-fluorophenyl]propanoic acid with MolForge

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Related Compounds

N-(5-(4-(cyclopropylamino)-1-methyl-1H-pyrazolo[5,1-b]purin-7-yl)-2-fluorobenzyl)acetamide
CID 44573281
5-(8-Biphenyl-4-yl-3H-[1,2,4]triazolo[5,1-i]purin-5-yl)-pentanoic acid
CID 135484632
US10030027, Example 22A
CID 129242619
3-[4-[(3-Phenyltriazolo[4,5-d]pyrimidin-5-yl)amino]phenyl]propanoic acid
CID 44448318
(3,5-diethyl-1-[2-fluoro-4-(3H-imidazo[4,5-b]pyridin-2-yl)benzyl]-1H-pyrazol-4-yl)acetic acid
CID 68386479
3-(8-(6-(2-Methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 71525520
4-(8-(6-(2-Methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 71525615
(S)-3-(8-(6-(2-methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 71526081
3-(8-(6-(2,5-Dimethylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 71526263
N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide
CID 118537129
2-[3,5-diethyl-1-[[2-fluoro-4-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid
CID 122198035
2-[3,5-diethyl-1-[[2-fluoro-4-(7-methyl-3H-imidazo[4,5-c]pyridin-2-yl)phenyl]methyl]pyrazol-4-yl]acetic acid
CID 122198046

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(cyclopropylamino)-1-methylpyrazolo[5,1-b]purin-7-yl]-2-fluorophenyl]propanoic acid?
The IUPAC name of 3-[5-[4-(cyclopropylamino)-1-methylpyrazolo[5,1-b]purin-7-yl]-2-fluorophenyl]propanoic acid (CID 59655866) is 3-[5-[4-(cyclopropylamino)-1-methylpyrazolo[5,1-b]purin-7-yl]-2-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[5-[4-(cyclopropylamino)-1-methylpyrazolo[5,1-b]purin-7-yl]-2-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[5-[4-(cyclopropylamino)-1-methylpyrazolo[5,1-b]purin-7-yl]-2-fluorophenyl]propanoic acid is Cn1cnc2c(NC3CC3)nc3cc(-c4ccc(F)c(CCC(=O)O)c4)nn3c21.
What is the InChIKey of 3-[5-[4-(cyclopropylamino)-1-methylpyrazolo[5,1-b]purin-7-yl]-2-fluorophenyl]propanoic acid?
The InChIKey is OTTGKMGFYAUMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6O2/c1-26-10-22-18-19(23-13-4-5-13)24-16-9-15(25-27(16)20(18)26)12-2-6-14(21)11(8-12)3-7-17(28)29/h2,6,8-10,13H,3-5,7H2,1H3,(H,23,24)(H,28,29).
What are the key properties of 3-[5-[4-(cyclopropylamino)-1-methylpyrazolo[5,1-b]purin-7-yl]-2-fluorophenyl]propanoic acid?
3-[5-[4-(cyclopropylamino)-1-methylpyrazolo[5,1-b]purin-7-yl]-2-fluorophenyl]propanoic acid has a molecular weight of 394.41 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-(cyclopropylamino)-1-methylpyrazolo[5,1-b]purin-7-yl]-2-fluorophenyl]propanoic acid is sourced from PubChem (CID 59655866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).