1-[6-oxo-7-[[4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-1H-purin-2-yl]pyrazole-4-carboxylic acid

C23H25N7O4 — CID 156762390

IUPAC1-[6-oxo-7-[[4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-1H-purin-2-yl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nc3ncn(Cc4ccc(OCCCN5CCCC5)cc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C23H25N7O4/c31-21-19-20(26-23(27-21)30-14-17(12-25-30)22(32)33)24-15-29(19)13-16-4-6-18(7-5-16)34-11-3-10-28-8-1-2-9-28/h4-7,12,14-15H,1-3,8-11,13H2,(H,32,33)(H,26,27,31)
InChIKeyHOEJJVZCUVRKKD-UHFFFAOYSA-N
MW463.50 g/mol
LogP1.92
Rot. Bonds9

About 1-[6-oxo-7-[[4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-1H-purin-2-yl]pyrazole-4-carboxylic acid

1-[6-oxo-7-[[4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-1H-purin-2-yl]pyrazole-4-carboxylic acid (PubChem CID 156762390) has the molecular formula C23H25N7O4 and a molecular weight of 463.50 g/mol. Its IUPAC name is 1-[6-oxo-7-[[4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-1H-purin-2-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-oxo-7-[[4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-1H-purin-2-yl]pyrazole-4-carboxylic acid
PubChem CID156762390
Molecular FormulaC23H25N7O4
Molecular Weight463.50 g/mol
Exact Mass463.20
IUPAC Name1-[6-oxo-7-[[4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-1H-purin-2-yl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nc3ncn(Cc4ccc(OCCCN5CCCC5)cc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C23H25N7O4/c31-21-19-20(26-23(27-21)30-14-17(12-25-30)22(32)33)24-15-29(19)13-16-4-6-18(7-5-16)34-11-3-10-28-8-1-2-9-28/h4-7,12,14-15H,1-3,8-11,13H2,(H,32,33)(H,26,27,31)
InChIKeyHOEJJVZCUVRKKD-UHFFFAOYSA-N
XLogP1.92
TPSA131.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[6-oxo-7-(3-phenoxypropyl)-1H-purin-2-yl]pyrazole-4-carboxylic acid
CID 156762264
1-(7-benzyl-6-oxo-1H-purin-2-yl)pyrazole-4-carboxylic acid
CID 156762446
1-[7-[(3-fluorophenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid
CID 156762440
1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazole-4-carboxylic acid
CID 152783651
1-[1-[3-(2,3-dihydro-1H-inden-5-yloxy)propyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137018955
1-[9-(naphthalen-2-ylmethyl)-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid
CID 156762317
1-[7-oxo-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 137108105
2-morpholin-4-ylethyl 1-[7-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-phenylmethoxypurin-2-yl]pyrazole-4-carboxylate
CID 146443443
oxalic acid;1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidine
CID 11949666
1-[8-[4-(piperidin-1-ylmethyl)phenoxy]octyl]piperidine
CID 46929919
1-[3-(4-fluorophenoxy)propyl]azepane;oxalic acid
CID 2944017
1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]indol-5-ol
CID 140981807

Frequently Asked Questions

What is the IUPAC name of 1-[6-oxo-7-[[4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-1H-purin-2-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-oxo-7-[[4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-1H-purin-2-yl]pyrazole-4-carboxylic acid (CID 156762390) is 1-[6-oxo-7-[[4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-1H-purin-2-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-oxo-7-[[4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-1H-purin-2-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-oxo-7-[[4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-1H-purin-2-yl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2nc3ncn(Cc4ccc(OCCCN5CCCC5)cc4)c3c(=O)[nH]2)c1.
What is the InChIKey of 1-[6-oxo-7-[[4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-1H-purin-2-yl]pyrazole-4-carboxylic acid?
The InChIKey is HOEJJVZCUVRKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O4/c31-21-19-20(26-23(27-21)30-14-17(12-25-30)22(32)33)24-15-29(19)13-16-4-6-18(7-5-16)34-11-3-10-28-8-1-2-9-28/h4-7,12,14-15H,1-3,8-11,13H2,(H,32,33)(H,26,27,31).
What are the key properties of 1-[6-oxo-7-[[4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-1H-purin-2-yl]pyrazole-4-carboxylic acid?
1-[6-oxo-7-[[4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-1H-purin-2-yl]pyrazole-4-carboxylic acid has a molecular weight of 463.50 g/mol, XLogP of 1.92, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-oxo-7-[[4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-1H-purin-2-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 156762390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).