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

C27H34N8O4 — CID 135443367

IUPAC8-[1-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]pyrazol-5-yl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cc(OCC(=O)N4CCN(c5ccccc5)CC4)nn3C)nc2n(CCC)c1=O
InChIInChI=1S/C27H34N8O4/c1-4-11-34-25-23(26(37)35(12-5-2)27(34)38)28-24(29-25)20-17-21(30-31(20)3)39-18-22(36)33-15-13-32(14-16-33)19-9-7-6-8-10-19/h6-10,17H,4-5,11-16,18H2,1-3H3,(H,28,29)
InChIKeyBVHLYIIHYJFKSI-UHFFFAOYSA-N
MW534.62 g/mol
LogP1.83
Rot. Bonds9

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

8-[1-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]pyrazol-5-yl]-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 135443367) has the molecular formula C27H34N8O4 and a molecular weight of 534.62 g/mol. Its IUPAC name is 8-[1-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]pyrazol-5-yl]-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[1-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]pyrazol-5-yl]-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID135443367
Molecular FormulaC27H34N8O4
Molecular Weight534.62 g/mol
Exact Mass534.27
IUPAC Name8-[1-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]pyrazol-5-yl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cc(OCC(=O)N4CCN(c5ccccc5)CC4)nn3C)nc2n(CCC)c1=O
InChIInChI=1S/C27H34N8O4/c1-4-11-34-25-23(26(37)35(12-5-2)27(34)38)28-24(29-25)20-17-21(30-31(20)3)39-18-22(36)33-15-13-32(14-16-33)19-9-7-6-8-10-19/h6-10,17H,4-5,11-16,18H2,1-3H3,(H,28,29)
InChIKeyBVHLYIIHYJFKSI-UHFFFAOYSA-N
XLogP1.83
TPSA123.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.62
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 8-[1-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]pyrazol-5-yl]-1,3-dipropyl-7H-purine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[1-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]pyrazol-5-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The IUPAC name of 8-[1-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]pyrazol-5-yl]-1,3-dipropyl-7H-purine-2,6-dione (CID 135443367) is 8-[1-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]pyrazol-5-yl]-1,3-dipropyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[1-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]pyrazol-5-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[1-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]pyrazol-5-yl]-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3cc(OCC(=O)N4CCN(c5ccccc5)CC4)nn3C)nc2n(CCC)c1=O.
What is the InChIKey of 8-[1-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]pyrazol-5-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is BVHLYIIHYJFKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N8O4/c1-4-11-34-25-23(26(37)35(12-5-2)27(34)38)28-24(29-25)20-17-21(30-31(20)3)39-18-22(36)33-15-13-32(14-16-33)19-9-7-6-8-10-19/h6-10,17H,4-5,11-16,18H2,1-3H3,(H,28,29).
What are the key properties of 8-[1-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]pyrazol-5-yl]-1,3-dipropyl-7H-purine-2,6-dione?
8-[1-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]pyrazol-5-yl]-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 534.62 g/mol, XLogP of 1.83, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]pyrazol-5-yl]-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 135443367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).