3-butyl-7-methyl-8-[[(2R)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methyl]purine-2,6-dione

C23H29N7O2 — CID 95789342

IUPAC3-butyl-7-methyl-8-[[(2R)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methyl]purine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCC[C@@H]1c1nc3ccccc3n1C)n2C
InChIInChI=1S/C23H29N7O2/c1-4-5-13-30-21-19(22(31)26-23(30)32)28(3)18(25-21)14-29-12-8-11-17(29)20-24-15-9-6-7-10-16(15)27(20)2/h6-7,9-10,17H,4-5,8,11-14H2,1-3H3,(H,26,31,32)/t17-/m1/s1
InChIKeyFOWOGXVNBMUQBT-QGZVFWFLSA-N
MW435.53 g/mol
LogP2.45
Rot. Bonds6

About 3-butyl-7-methyl-8-[[(2R)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methyl]purine-2,6-dione

3-butyl-7-methyl-8-[[(2R)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methyl]purine-2,6-dione (PubChem CID 95789342) has the molecular formula C23H29N7O2 and a molecular weight of 435.53 g/mol. Its IUPAC name is 3-butyl-7-methyl-8-[[(2R)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name3-butyl-7-methyl-8-[[(2R)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methyl]purine-2,6-dione
PubChem CID95789342
Molecular FormulaC23H29N7O2
Molecular Weight435.53 g/mol
Exact Mass435.24
IUPAC Name3-butyl-7-methyl-8-[[(2R)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methyl]purine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCC[C@@H]1c1nc3ccccc3n1C)n2C
InChIInChI=1S/C23H29N7O2/c1-4-5-13-30-21-19(22(31)26-23(30)32)28(3)18(25-21)14-29-12-8-11-17(29)20-24-15-9-6-7-10-16(15)27(20)2/h6-7,9-10,17H,4-5,8,11-14H2,1-3H3,(H,26,31,32)/t17-/m1/s1
InChIKeyFOWOGXVNBMUQBT-QGZVFWFLSA-N
XLogP2.45
TPSA93.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-butyl-7-methyl-8-[[(2R)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methyl]purine-2,6-dione with MolForge

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Related Compounds

3-butyl-7-methyl-8-[(4-methyl-2-phenylpiperazin-1-yl)methyl]purine-2,6-dione
CID 112801949
3-butyl-8-[(3-hydroxypiperidin-1-yl)methyl]-7-methylpurine-2,6-dione
CID 110879697
1-methyl-2-[1-[3-[2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]propyl]pyrrolidin-2-yl]benzimidazole
CID 167934115
3-butyl-7-methyl-8-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]purine-2,6-dione
CID 47010944
3-butyl-8-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-7-methylpurine-2,6-dione
CID 110020258
3-butyl-7-methyl-8-[[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]purine-2,6-dione
CID 31456076
2-[4-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 55411091
1-methyl-2-[(2S)-1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]benzimidazole
CID 95723533
3-butyl-7-methyl-8-[(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)methyl]purine-2,6-dione
CID 55411870
8-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-butyl-7-ethylpurine-2,6-dione
CID 31444408
3-butyl-8-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-7-methylpurine-2,6-dione
CID 55489138
ethyl 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperidine-4-carboxylate
CID 47011027

Frequently Asked Questions

What is the IUPAC name of 3-butyl-7-methyl-8-[[(2R)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methyl]purine-2,6-dione?
The IUPAC name of 3-butyl-7-methyl-8-[[(2R)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methyl]purine-2,6-dione (CID 95789342) is 3-butyl-7-methyl-8-[[(2R)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methyl]purine-2,6-dione.
What is the SMILES notation for 3-butyl-7-methyl-8-[[(2R)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methyl]purine-2,6-dione?
The canonical SMILES for 3-butyl-7-methyl-8-[[(2R)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methyl]purine-2,6-dione is CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCC[C@@H]1c1nc3ccccc3n1C)n2C.
What is the InChIKey of 3-butyl-7-methyl-8-[[(2R)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methyl]purine-2,6-dione?
The InChIKey is FOWOGXVNBMUQBT-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H29N7O2/c1-4-5-13-30-21-19(22(31)26-23(30)32)28(3)18(25-21)14-29-12-8-11-17(29)20-24-15-9-6-7-10-16(15)27(20)2/h6-7,9-10,17H,4-5,8,11-14H2,1-3H3,(H,26,31,32)/t17-/m1/s1.
What are the key properties of 3-butyl-7-methyl-8-[[(2R)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methyl]purine-2,6-dione?
3-butyl-7-methyl-8-[[(2R)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methyl]purine-2,6-dione has a molecular weight of 435.53 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-7-methyl-8-[[(2R)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methyl]purine-2,6-dione is sourced from PubChem (CID 95789342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).