4-[2-[6-amino-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzoic acid

C19H17N5O3 — CID 175450216

IUPAC4-[2-[6-amino-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzoic acid
SMILESCc1ccc(-c2nc(N)nc3c2cnn3CCc2ccc(C(=O)O)cc2)o1
InChIInChI=1S/C19H17N5O3/c1-11-2-7-15(27-11)16-14-10-21-24(17(14)23-19(20)22-16)9-8-12-3-5-13(6-4-12)18(25)26/h2-7,10H,8-9H2,1H3,(H,25,26)(H2,20,22,23)
InChIKeyWCVQDPPZBUOURE-UHFFFAOYSA-N
MW363.38 g/mol
LogP2.92
Rot. Bonds5

About 4-[2-[6-amino-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzoic acid

4-[2-[6-amino-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzoic acid (PubChem CID 175450216) has the molecular formula C19H17N5O3 and a molecular weight of 363.38 g/mol. Its IUPAC name is 4-[2-[6-amino-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[6-amino-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzoic acid
PubChem CID175450216
Molecular FormulaC19H17N5O3
Molecular Weight363.38 g/mol
Exact Mass363.13
IUPAC Name4-[2-[6-amino-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzoic acid
SMILESCc1ccc(-c2nc(N)nc3c2cnn3CCc2ccc(C(=O)O)cc2)o1
InChIInChI=1S/C19H17N5O3/c1-11-2-7-15(27-11)16-14-10-21-24(17(14)23-19(20)22-16)9-8-12-3-5-13(6-4-12)18(25)26/h2-7,10H,8-9H2,1H3,(H,25,26)(H2,20,22,23)
InChIKeyWCVQDPPZBUOURE-UHFFFAOYSA-N
XLogP2.92
TPSA120.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[2-[6-amino-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzoic acid with MolForge

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Related Compounds

4-[[6-amino-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzoic acid
CID 175450163
methyl (E)-3-[3-[[6-amino-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enoate
CID 169093595
4-chloro-1-(2-phenylethyl)pyrazolo[5,4-d]pyrimidin-6-amine
CID 58316679
N'-[6-amino-1-(2-chloroethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-5-methylfuran-2-carboximidamide
CID 70331980
ethyl 4-[6-methyl-1-(2-phenylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 993519
1-methyl-3-(5-methylfuran-2-yl)pyrazole-4-carboxylic acid
CID 43141385
ethyl 2-[4-[7-amino-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]phenoxy]acetate
CID 10994142
2-[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-pyridin-2-ylacetamide
CID 23546893
2-(4-fluorophenyl)acetic acid;3-[(4-fluorophenyl)methyl]-7-(5-methylfuran-2-yl)-[1,2]oxazolo[4,5-d]pyrimidin-5-amine
CID 167577462
[3-[[5-amino-7-(5-methylfuran-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]sulfamic acid
CID 25026124
2-amino-8-(furan-2-ylmethyl)-4-(5-methylfuran-2-yl)pteridin-7-one
CID 163215444
1,4-dimethylpyrazolo[3,4-d]pyrimidin-6-amine
CID 82415128

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-amino-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[6-amino-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzoic acid (CID 175450216) is 4-[2-[6-amino-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[6-amino-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[6-amino-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzoic acid is Cc1ccc(-c2nc(N)nc3c2cnn3CCc2ccc(C(=O)O)cc2)o1.
What is the InChIKey of 4-[2-[6-amino-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzoic acid?
The InChIKey is WCVQDPPZBUOURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3/c1-11-2-7-15(27-11)16-14-10-21-24(17(14)23-19(20)22-16)9-8-12-3-5-13(6-4-12)18(25)26/h2-7,10H,8-9H2,1H3,(H,25,26)(H2,20,22,23).
What are the key properties of 4-[2-[6-amino-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzoic acid?
4-[2-[6-amino-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzoic acid has a molecular weight of 363.38 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-amino-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzoic acid is sourced from PubChem (CID 175450216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).