5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid

C22H22N6O3S — CID 58173538

IUPAC5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid
SMILESCn1ccc(-c2cnn3c(N)cc(C4CCC(C(=O)O)N(C(=O)c5cccs5)C4)nc23)c1
InChIInChI=1S/C22H22N6O3S/c1-26-7-6-13(11-26)15-10-24-28-19(23)9-16(25-20(15)28)14-4-5-17(22(30)31)27(12-14)21(29)18-3-2-8-32-18/h2-3,6-11,14,17H,4-5,12,23H2,1H3,(H,30,31)
InChIKeyIZQINCLQWLVFLD-UHFFFAOYSA-N
MW450.52 g/mol
LogP2.85
Rot. Bonds4

About 5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid

5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid (PubChem CID 58173538) has the molecular formula C22H22N6O3S and a molecular weight of 450.52 g/mol. Its IUPAC name is 5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid
PubChem CID58173538
Molecular FormulaC22H22N6O3S
Molecular Weight450.52 g/mol
Exact Mass450.15
IUPAC Name5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid
SMILESCn1ccc(-c2cnn3c(N)cc(C4CCC(C(=O)O)N(C(=O)c5cccs5)C4)nc23)c1
InChIInChI=1S/C22H22N6O3S/c1-26-7-6-13(11-26)15-10-24-28-19(23)9-16(25-20(15)28)14-4-5-17(22(30)31)27(12-14)21(29)18-3-2-8-32-18/h2-3,6-11,14,17H,4-5,12,23H2,1H3,(H,30,31)
InChIKeyIZQINCLQWLVFLD-UHFFFAOYSA-N
XLogP2.85
TPSA118.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid?
The IUPAC name of 5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid (CID 58173538) is 5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid.
What is the SMILES notation for 5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid?
The canonical SMILES for 5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid is Cn1ccc(-c2cnn3c(N)cc(C4CCC(C(=O)O)N(C(=O)c5cccs5)C4)nc23)c1.
What is the InChIKey of 5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid?
The InChIKey is IZQINCLQWLVFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3S/c1-26-7-6-13(11-26)15-10-24-28-19(23)9-16(25-20(15)28)14-4-5-17(22(30)31)27(12-14)21(29)18-3-2-8-32-18/h2-3,6-11,14,17H,4-5,12,23H2,1H3,(H,30,31).
What are the key properties of 5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid?
5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid has a molecular weight of 450.52 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 58173538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).