6-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]methyl]pyridine-2-carboxylic acid

C21H23N7O4 — CID 11259162

IUPAC6-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]methyl]pyridine-2-carboxylic acid
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(=O)O)n4)c3)nc2n(CCC)c1=O
InChIInChI=1S/C21H23N7O4/c1-3-8-27-18-16(19(29)28(9-4-2)21(27)32)24-17(25-18)13-10-22-26(11-13)12-14-6-5-7-15(23-14)20(30)31/h5-7,10-11H,3-4,8-9,12H2,1-2H3,(H,24,25)(H,30,31)
InChIKeySMPIXDRNPPHASU-UHFFFAOYSA-N
MW437.46 g/mol
LogP1.71
Rot. Bonds8

About 6-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]methyl]pyridine-2-carboxylic acid

6-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]methyl]pyridine-2-carboxylic acid (PubChem CID 11259162) has the molecular formula C21H23N7O4 and a molecular weight of 437.46 g/mol. Its IUPAC name is 6-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]methyl]pyridine-2-carboxylic acid
PubChem CID11259162
Molecular FormulaC21H23N7O4
Molecular Weight437.46 g/mol
Exact Mass437.18
IUPAC Name6-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]methyl]pyridine-2-carboxylic acid
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(=O)O)n4)c3)nc2n(CCC)c1=O
InChIInChI=1S/C21H23N7O4/c1-3-8-27-18-16(19(29)28(9-4-2)21(27)32)24-17(25-18)13-10-22-26(11-13)12-14-6-5-7-15(23-14)20(30)31/h5-7,10-11H,3-4,8-9,12H2,1-2H3,(H,24,25)(H,30,31)
InChIKeySMPIXDRNPPHASU-UHFFFAOYSA-N
XLogP1.71
TPSA140.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]methyl]pyridine-2-carboxylic acid with MolForge

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Related Compounds

3-ethyl-1-propyl-8-[1-(pyridin-2-ylmethyl)pyrazol-4-yl]-7H-purine-2,6-dione
CID 11406322
2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]acetic acid
CID 22266786
8-[1-(2-hydroxyethyl)pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
CID 22266739
2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]acetyl chloride
CID 57429672
8-(1-benzylpyrazol-4-yl)-1,3-dibutyl-7H-purine-2,6-dione
CID 11524593
8-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
CID 11705261
8-[1-[[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
CID 22266736
8-[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
CID 22266781
6-[(4-phenylpyrazol-1-yl)methyl]pyridine-2-carboxylic acid
CID 106903692
8-[1-[3-(4-aminophenyl)prop-2-ynyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
CID 143868269
8-[1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
CID 57429649
1,3-dipropyl-8-[1-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione
CID 22266784

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]methyl]pyridine-2-carboxylic acid (CID 11259162) is 6-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]methyl]pyridine-2-carboxylic acid is CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(=O)O)n4)c3)nc2n(CCC)c1=O.
What is the InChIKey of 6-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]methyl]pyridine-2-carboxylic acid?
The InChIKey is SMPIXDRNPPHASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O4/c1-3-8-27-18-16(19(29)28(9-4-2)21(27)32)24-17(25-18)13-10-22-26(11-13)12-14-6-5-7-15(23-14)20(30)31/h5-7,10-11H,3-4,8-9,12H2,1-2H3,(H,24,25)(H,30,31).
What are the key properties of 6-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]methyl]pyridine-2-carboxylic acid?
6-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]methyl]pyridine-2-carboxylic acid has a molecular weight of 437.46 g/mol, XLogP of 1.71, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 11259162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).