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

C18H15N5O3 — CID 175450163

IUPAC4-[[6-amino-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzoic acid
SMILESCc1ccc(-c2nc(N)nc3c2cnn3Cc2ccc(C(=O)O)cc2)o1
InChIInChI=1S/C18H15N5O3/c1-10-2-7-14(26-10)15-13-8-20-23(16(13)22-18(19)21-15)9-11-3-5-12(6-4-11)17(24)25/h2-8H,9H2,1H3,(H,24,25)(H2,19,21,22)
InChIKeyACJVKAIDPVNFAZ-UHFFFAOYSA-N
MW349.35 g/mol
LogP2.72
Rot. Bonds4

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

4-[[6-amino-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzoic acid (PubChem CID 175450163) has the molecular formula C18H15N5O3 and a molecular weight of 349.35 g/mol. Its IUPAC name is 4-[[6-amino-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[6-amino-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzoic acid
PubChem CID175450163
Molecular FormulaC18H15N5O3
Molecular Weight349.35 g/mol
Exact Mass349.12
IUPAC Name4-[[6-amino-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzoic acid
SMILESCc1ccc(-c2nc(N)nc3c2cnn3Cc2ccc(C(=O)O)cc2)o1
InChIInChI=1S/C18H15N5O3/c1-10-2-7-14(26-10)15-13-8-20-23(16(13)22-18(19)21-15)9-11-3-5-12(6-4-11)17(24)25/h2-8H,9H2,1H3,(H,24,25)(H2,19,21,22)
InChIKeyACJVKAIDPVNFAZ-UHFFFAOYSA-N
XLogP2.72
TPSA120.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

4-[2-[6-amino-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzoic acid
CID 175450216
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
N'-[6-amino-1-(2-chloroethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-5-methylfuran-2-carboximidamide
CID 70331980
1-methyl-3-(5-methylfuran-2-yl)pyrazole-4-carboxylic acid
CID 43141385
1-[(2-chlorophenyl)methyl]-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 22015516
4-[(5-methyl-1,2,4-triazol-1-yl)methyl]benzoic acid
CID 82512646
[3-[[5-amino-7-(5-methylfuran-2-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]sulfamic acid
CID 25026124
4-[(4-amino-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid;hydrochloride
CID 90484252
6-ethyl-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 25252382
1-[(4-chlorophenyl)methyl]-6-(furan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 4962711
6-methyl-1-[(5-methylfuran-2-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 43329016
1-benzyl-6-(4-methylphenyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 113220360

Frequently Asked Questions

What is the IUPAC name of 4-[[6-amino-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[6-amino-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzoic acid (CID 175450163) is 4-[[6-amino-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[6-amino-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[6-amino-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzoic acid is Cc1ccc(-c2nc(N)nc3c2cnn3Cc2ccc(C(=O)O)cc2)o1.
What is the InChIKey of 4-[[6-amino-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzoic acid?
The InChIKey is ACJVKAIDPVNFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O3/c1-10-2-7-14(26-10)15-13-8-20-23(16(13)22-18(19)21-15)9-11-3-5-12(6-4-11)17(24)25/h2-8H,9H2,1H3,(H,24,25)(H2,19,21,22).
What are the key properties of 4-[[6-amino-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzoic acid?
4-[[6-amino-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzoic acid has a molecular weight of 349.35 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-amino-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 175450163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).