3-butyl-7-ethyl-8-[[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]methyl]purine-2,6-dione

C22H32N8O2 — CID 86894693

IUPAC3-butyl-7-ethyl-8-[[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]methyl]purine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CN(C)CC1CCCN1c1cccnn1)n2CC
InChIInChI=1S/C22H32N8O2/c1-4-6-12-30-20-19(21(31)25-22(30)32)28(5-2)18(24-20)15-27(3)14-16-9-8-13-29(16)17-10-7-11-23-26-17/h7,10-11,16H,4-6,8-9,12-15H2,1-3H3,(H,25,31,32)
InChIKeyRRUXRMWCGLSENC-UHFFFAOYSA-N
MW440.55 g/mol
LogP1.60
Rot. Bonds9

About 3-butyl-7-ethyl-8-[[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]methyl]purine-2,6-dione

3-butyl-7-ethyl-8-[[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]methyl]purine-2,6-dione (PubChem CID 86894693) has the molecular formula C22H32N8O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 3-butyl-7-ethyl-8-[[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]methyl]purine-2,6-dione.

Molecular Properties

Compound Name3-butyl-7-ethyl-8-[[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]methyl]purine-2,6-dione
PubChem CID86894693
Molecular FormulaC22H32N8O2
Molecular Weight440.55 g/mol
Exact Mass440.26
IUPAC Name3-butyl-7-ethyl-8-[[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]methyl]purine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CN(C)CC1CCCN1c1cccnn1)n2CC
InChIInChI=1S/C22H32N8O2/c1-4-6-12-30-20-19(21(31)25-22(30)32)28(5-2)18(24-20)15-27(3)14-16-9-8-13-29(16)17-10-7-11-23-26-17/h7,10-11,16H,4-6,8-9,12-15H2,1-3H3,(H,25,31,32)
InChIKeyRRUXRMWCGLSENC-UHFFFAOYSA-N
XLogP1.60
TPSA104.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-7-ethyl-8-[[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]methyl]purine-2,6-dione?
The IUPAC name of 3-butyl-7-ethyl-8-[[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]methyl]purine-2,6-dione (CID 86894693) is 3-butyl-7-ethyl-8-[[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]methyl]purine-2,6-dione.
What is the SMILES notation for 3-butyl-7-ethyl-8-[[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]methyl]purine-2,6-dione?
The canonical SMILES for 3-butyl-7-ethyl-8-[[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]methyl]purine-2,6-dione is CCCCn1c(=O)[nH]c(=O)c2c1nc(CN(C)CC1CCCN1c1cccnn1)n2CC.
What is the InChIKey of 3-butyl-7-ethyl-8-[[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]methyl]purine-2,6-dione?
The InChIKey is RRUXRMWCGLSENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N8O2/c1-4-6-12-30-20-19(21(31)25-22(30)32)28(5-2)18(24-20)15-27(3)14-16-9-8-13-29(16)17-10-7-11-23-26-17/h7,10-11,16H,4-6,8-9,12-15H2,1-3H3,(H,25,31,32).
What are the key properties of 3-butyl-7-ethyl-8-[[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]methyl]purine-2,6-dione?
3-butyl-7-ethyl-8-[[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]methyl]purine-2,6-dione has a molecular weight of 440.55 g/mol, XLogP of 1.60, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-7-ethyl-8-[[methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]methyl]purine-2,6-dione is sourced from PubChem (CID 86894693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).