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

C26H29N7O5 — CID 66892978

IUPAC4-[4-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]methyl]-2-oxopyrrolidin-1-yl]benzoic acid
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(CC4CC(=O)N(c5ccc(C(=O)O)cc5)C4)c3)nc2n(CCC)c1=O
InChIInChI=1S/C26H29N7O5/c1-3-9-31-23-21(24(35)32(10-4-2)26(31)38)28-22(29-23)18-12-27-30(15-18)13-16-11-20(34)33(14-16)19-7-5-17(6-8-19)25(36)37/h5-8,12,15-16H,3-4,9-11,13-14H2,1-2H3,(H,28,29)(H,36,37)
InChIKeyPTNLYZKNZPURKZ-UHFFFAOYSA-N
MW519.56 g/mol
LogP2.32
Rot. Bonds9

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

4-[4-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]methyl]-2-oxopyrrolidin-1-yl]benzoic acid (PubChem CID 66892978) has the molecular formula C26H29N7O5 and a molecular weight of 519.56 g/mol. Its IUPAC name is 4-[4-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]methyl]-2-oxopyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]methyl]-2-oxopyrrolidin-1-yl]benzoic acid
PubChem CID66892978
Molecular FormulaC26H29N7O5
Molecular Weight519.56 g/mol
Exact Mass519.22
IUPAC Name4-[4-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]methyl]-2-oxopyrrolidin-1-yl]benzoic acid
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(CC4CC(=O)N(c5ccc(C(=O)O)cc5)C4)c3)nc2n(CCC)c1=O
InChIInChI=1S/C26H29N7O5/c1-3-9-31-23-21(24(35)32(10-4-2)26(31)38)28-22(29-23)18-12-27-30(15-18)13-16-11-20(34)33(14-16)19-7-5-17(6-8-19)25(36)37/h5-8,12,15-16H,3-4,9-11,13-14H2,1-2H3,(H,28,29)(H,36,37)
InChIKeyPTNLYZKNZPURKZ-UHFFFAOYSA-N
XLogP2.32
TPSA148.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.56
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]methyl]-2-oxopyrrolidin-1-yl]benzoic acid?
The IUPAC name of 4-[4-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]methyl]-2-oxopyrrolidin-1-yl]benzoic acid (CID 66892978) is 4-[4-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]methyl]-2-oxopyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]methyl]-2-oxopyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]methyl]-2-oxopyrrolidin-1-yl]benzoic acid is CCCn1c(=O)c2[nH]c(-c3cnn(CC4CC(=O)N(c5ccc(C(=O)O)cc5)C4)c3)nc2n(CCC)c1=O.
What is the InChIKey of 4-[4-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]methyl]-2-oxopyrrolidin-1-yl]benzoic acid?
The InChIKey is PTNLYZKNZPURKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O5/c1-3-9-31-23-21(24(35)32(10-4-2)26(31)38)28-22(29-23)18-12-27-30(15-18)13-16-11-20(34)33(14-16)19-7-5-17(6-8-19)25(36)37/h5-8,12,15-16H,3-4,9-11,13-14H2,1-2H3,(H,28,29)(H,36,37).
What are the key properties of 4-[4-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]methyl]-2-oxopyrrolidin-1-yl]benzoic acid?
4-[4-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]methyl]-2-oxopyrrolidin-1-yl]benzoic acid has a molecular weight of 519.56 g/mol, XLogP of 2.32, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pyrazol-1-yl]methyl]-2-oxopyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 66892978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).