1-benzyl-3-[1,3-dimethyl-2,6-dioxo-7-(3-pyrrolidin-1-ylpropyl)purin-8-yl]urea

C22H29N7O3 — CID 110175097

IUPAC1-benzyl-3-[1,3-dimethyl-2,6-dioxo-7-(3-pyrrolidin-1-ylpropyl)purin-8-yl]urea
SMILESCn1c(=O)c2c(nc(NC(=O)NCc3ccccc3)n2CCCN2CCCC2)n(C)c1=O
InChIInChI=1S/C22H29N7O3/c1-26-18-17(19(30)27(2)22(26)32)29(14-8-13-28-11-6-7-12-28)20(24-18)25-21(31)23-15-16-9-4-3-5-10-16/h3-5,9-10H,6-8,11-15H2,1-2H3,(H2,23,24,25,31)
InChIKeyZPNMULFFFPEBFY-UHFFFAOYSA-N
MW439.52 g/mol
LogP1.24
Rot. Bonds7

About 1-benzyl-3-[1,3-dimethyl-2,6-dioxo-7-(3-pyrrolidin-1-ylpropyl)purin-8-yl]urea

1-benzyl-3-[1,3-dimethyl-2,6-dioxo-7-(3-pyrrolidin-1-ylpropyl)purin-8-yl]urea (PubChem CID 110175097) has the molecular formula C22H29N7O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is 1-benzyl-3-[1,3-dimethyl-2,6-dioxo-7-(3-pyrrolidin-1-ylpropyl)purin-8-yl]urea.

Molecular Properties

Compound Name1-benzyl-3-[1,3-dimethyl-2,6-dioxo-7-(3-pyrrolidin-1-ylpropyl)purin-8-yl]urea
PubChem CID110175097
Molecular FormulaC22H29N7O3
Molecular Weight439.52 g/mol
Exact Mass439.23
IUPAC Name1-benzyl-3-[1,3-dimethyl-2,6-dioxo-7-(3-pyrrolidin-1-ylpropyl)purin-8-yl]urea
SMILESCn1c(=O)c2c(nc(NC(=O)NCc3ccccc3)n2CCCN2CCCC2)n(C)c1=O
InChIInChI=1S/C22H29N7O3/c1-26-18-17(19(30)27(2)22(26)32)29(14-8-13-28-11-6-7-12-28)20(24-18)25-21(31)23-15-16-9-4-3-5-10-16/h3-5,9-10H,6-8,11-15H2,1-2H3,(H2,23,24,25,31)
InChIKeyZPNMULFFFPEBFY-UHFFFAOYSA-N
XLogP1.24
TPSA106.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[8-(benzylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetamide
CID 699817
8-(ethylamino)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
CID 706637
N-benzyl-2-[4-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]piperazin-1-yl]acetamide
CID 30746776
1,3-dimethyl-7-(2-phenylethyl)-8-pyrrolidin-1-ylpurine-2,6-dione
CID 981029
N-benzyl-2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 1173816
1-benzyl-3-[1,3-dimethyl-2,4-dioxo-5-(2-piperidin-1-ylethyl)-5H-cyclopenta[d]pyrimidin-6-yl]urea
CID 110175099
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-piperidin-1-ylethylamino)purine-2,6-dione
CID 17407784
7-benzyl-8-hydrazinyl-1,3-dimethylpurine-2,6-dione
CID 839657
1,3-dimethyl-7-phenacyl-8-piperidin-1-ylpurine-2,6-dione
CID 1036712
8-[(4-benzylpiperazin-1-yl)methyl]-7-hexyl-1,3-dimethylpurine-2,6-dione
CID 666712
8-[benzyl(methyl)amino]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione
CID 659536
(2R)-2-[(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]-3-phenylpropanoic acid
CID 7005332

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[1,3-dimethyl-2,6-dioxo-7-(3-pyrrolidin-1-ylpropyl)purin-8-yl]urea?
The IUPAC name of 1-benzyl-3-[1,3-dimethyl-2,6-dioxo-7-(3-pyrrolidin-1-ylpropyl)purin-8-yl]urea (CID 110175097) is 1-benzyl-3-[1,3-dimethyl-2,6-dioxo-7-(3-pyrrolidin-1-ylpropyl)purin-8-yl]urea.
What is the SMILES notation for 1-benzyl-3-[1,3-dimethyl-2,6-dioxo-7-(3-pyrrolidin-1-ylpropyl)purin-8-yl]urea?
The canonical SMILES for 1-benzyl-3-[1,3-dimethyl-2,6-dioxo-7-(3-pyrrolidin-1-ylpropyl)purin-8-yl]urea is Cn1c(=O)c2c(nc(NC(=O)NCc3ccccc3)n2CCCN2CCCC2)n(C)c1=O.
What is the InChIKey of 1-benzyl-3-[1,3-dimethyl-2,6-dioxo-7-(3-pyrrolidin-1-ylpropyl)purin-8-yl]urea?
The InChIKey is ZPNMULFFFPEBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O3/c1-26-18-17(19(30)27(2)22(26)32)29(14-8-13-28-11-6-7-12-28)20(24-18)25-21(31)23-15-16-9-4-3-5-10-16/h3-5,9-10H,6-8,11-15H2,1-2H3,(H2,23,24,25,31).
What are the key properties of 1-benzyl-3-[1,3-dimethyl-2,6-dioxo-7-(3-pyrrolidin-1-ylpropyl)purin-8-yl]urea?
1-benzyl-3-[1,3-dimethyl-2,6-dioxo-7-(3-pyrrolidin-1-ylpropyl)purin-8-yl]urea has a molecular weight of 439.52 g/mol, XLogP of 1.24, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[1,3-dimethyl-2,6-dioxo-7-(3-pyrrolidin-1-ylpropyl)purin-8-yl]urea is sourced from PubChem (CID 110175097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).