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

C25H29N7O4 — CID 66892244

IUPAC3-ethyl-8-[1-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(CC4CC(=O)N(c5ccc(OC)cc5)C4)c3)nc2n(CC)c1=O
InChIInChI=1S/C25H29N7O4/c1-4-10-31-24(34)21-23(30(5-2)25(31)35)28-22(27-21)17-12-26-29(15-17)13-16-11-20(33)32(14-16)18-6-8-19(36-3)9-7-18/h6-9,12,15-16H,4-5,10-11,13-14H2,1-3H3,(H,27,28)
InChIKeyWQMYRNFZGIEUNQ-UHFFFAOYSA-N
MW491.55 g/mol
LogP2.24
Rot. Bonds8

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

3-ethyl-8-[1-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione (PubChem CID 66892244) has the molecular formula C25H29N7O4 and a molecular weight of 491.55 g/mol. Its IUPAC name is 3-ethyl-8-[1-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-ethyl-8-[1-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione
PubChem CID66892244
Molecular FormulaC25H29N7O4
Molecular Weight491.55 g/mol
Exact Mass491.23
IUPAC Name3-ethyl-8-[1-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(CC4CC(=O)N(c5ccc(OC)cc5)C4)c3)nc2n(CC)c1=O
InChIInChI=1S/C25H29N7O4/c1-4-10-31-24(34)21-23(30(5-2)25(31)35)28-22(27-21)17-12-26-29(15-17)13-16-11-20(33)32(14-16)18-6-8-19(36-3)9-7-18/h6-9,12,15-16H,4-5,10-11,13-14H2,1-3H3,(H,27,28)
InChIKeyWQMYRNFZGIEUNQ-UHFFFAOYSA-N
XLogP2.24
TPSA120.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-8-[1-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione?
The IUPAC name of 3-ethyl-8-[1-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione (CID 66892244) is 3-ethyl-8-[1-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione.
What is the SMILES notation for 3-ethyl-8-[1-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione?
The canonical SMILES for 3-ethyl-8-[1-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3cnn(CC4CC(=O)N(c5ccc(OC)cc5)C4)c3)nc2n(CC)c1=O.
What is the InChIKey of 3-ethyl-8-[1-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione?
The InChIKey is WQMYRNFZGIEUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O4/c1-4-10-31-24(34)21-23(30(5-2)25(31)35)28-22(27-21)17-12-26-29(15-17)13-16-11-20(33)32(14-16)18-6-8-19(36-3)9-7-18/h6-9,12,15-16H,4-5,10-11,13-14H2,1-3H3,(H,27,28).
What are the key properties of 3-ethyl-8-[1-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione?
3-ethyl-8-[1-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione has a molecular weight of 491.55 g/mol, XLogP of 2.24, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-8-[1-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione is sourced from PubChem (CID 66892244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).