8-[1-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione

C26H31N7O4 — CID 66894035

IUPAC8-[1-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(CC4CC(=O)N(c5ccc(OC)cc5)C4)c3)nc2n(CCC)c1=O
InChIInChI=1S/C26H31N7O4/c1-4-10-31-24-22(25(35)32(11-5-2)26(31)36)28-23(29-24)18-13-27-30(16-18)14-17-12-21(34)33(15-17)19-6-8-20(37-3)9-7-19/h6-9,13,16-17H,4-5,10-12,14-15H2,1-3H3,(H,28,29)
InChIKeySQCGFYSHUSKSRL-UHFFFAOYSA-N
MW505.58 g/mol
LogP2.63
Rot. Bonds9

About 8-[1-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione

8-[1-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 66894035) has the molecular formula C26H31N7O4 and a molecular weight of 505.58 g/mol. Its IUPAC name is 8-[1-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[1-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID66894035
Molecular FormulaC26H31N7O4
Molecular Weight505.58 g/mol
Exact Mass505.24
IUPAC Name8-[1-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(CC4CC(=O)N(c5ccc(OC)cc5)C4)c3)nc2n(CCC)c1=O
InChIInChI=1S/C26H31N7O4/c1-4-10-31-24-22(25(35)32(11-5-2)26(31)36)28-23(29-24)18-13-27-30(16-18)14-17-12-21(34)33(15-17)19-6-8-20(37-3)9-7-19/h6-9,13,16-17H,4-5,10-12,14-15H2,1-3H3,(H,28,29)
InChIKeySQCGFYSHUSKSRL-UHFFFAOYSA-N
XLogP2.63
TPSA120.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.58
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[1-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The IUPAC name of 8-[1-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione (CID 66894035) is 8-[1-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[1-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[1-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3cnn(CC4CC(=O)N(c5ccc(OC)cc5)C4)c3)nc2n(CCC)c1=O.
What is the InChIKey of 8-[1-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is SQCGFYSHUSKSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O4/c1-4-10-31-24-22(25(35)32(11-5-2)26(31)36)28-23(29-24)18-13-27-30(16-18)14-17-12-21(34)33(15-17)19-6-8-20(37-3)9-7-19/h6-9,13,16-17H,4-5,10-12,14-15H2,1-3H3,(H,28,29).
What are the key properties of 8-[1-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
8-[1-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 505.58 g/mol, XLogP of 2.63, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 66894035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).