N-[3-[[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]methyl]phenyl]cyclopentanecarboxamide

C22H26N6O4 — CID 55894420

IUPACN-[3-[[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]methyl]phenyl]cyclopentanecarboxamide
SMILESCn1cnc2c1c(=O)n(CC(=O)NCc1cccc(NC(=O)C3CCCC3)c1)c(=O)n2C
InChIInChI=1S/C22H26N6O4/c1-26-13-24-19-18(26)21(31)28(22(32)27(19)2)12-17(29)23-11-14-6-5-9-16(10-14)25-20(30)15-7-3-4-8-15/h5-6,9-10,13,15H,3-4,7-8,11-12H2,1-2H3,(H,23,29)(H,25,30)
InChIKeyWPJFDSUWJSGLOF-UHFFFAOYSA-N
MW438.49 g/mol
LogP0.88
Rot. Bonds6

About N-[3-[[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]methyl]phenyl]cyclopentanecarboxamide

N-[3-[[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]methyl]phenyl]cyclopentanecarboxamide (PubChem CID 55894420) has the molecular formula C22H26N6O4 and a molecular weight of 438.49 g/mol. Its IUPAC name is N-[3-[[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]methyl]phenyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[3-[[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]methyl]phenyl]cyclopentanecarboxamide
PubChem CID55894420
Molecular FormulaC22H26N6O4
Molecular Weight438.49 g/mol
Exact Mass438.20
IUPAC NameN-[3-[[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]methyl]phenyl]cyclopentanecarboxamide
SMILESCn1cnc2c1c(=O)n(CC(=O)NCc1cccc(NC(=O)C3CCCC3)c1)c(=O)n2C
InChIInChI=1S/C22H26N6O4/c1-26-13-24-19-18(26)21(31)28(22(32)27(19)2)12-17(29)23-11-14-6-5-9-16(10-14)25-20(30)15-7-3-4-8-15/h5-6,9-10,13,15H,3-4,7-8,11-12H2,1-2H3,(H,23,29)(H,25,30)
InChIKeyWPJFDSUWJSGLOF-UHFFFAOYSA-N
XLogP0.88
TPSA120.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[3-[[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]methyl]phenyl]cyclopentanecarboxamide with MolForge

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Related Compounds

2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(3-fluorophenyl)methyl]acetamide
CID 55576879
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(3-methylphenyl)methyl]acetamide
CID 38294658
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(3-methylphenyl)acetamide
CID 26914167
N-[3-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]phenyl]-2,2-dimethylpropanamide
CID 55532137
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]acetamide
CID 55843738
N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 55953546
N-[3-[[[2-(2-oxo-3-propylbenzimidazol-1-yl)acetyl]amino]methyl]phenyl]cyclopropanecarboxamide
CID 29304202
N-benzyl-2-[4-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]piperazin-1-yl]acetamide
CID 30746776
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]acetamide
CID 55840190
N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 55804680
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(3,5-dimethylphenyl)acetamide
CID 26696316
N-[(2-bromo-5-fluorophenyl)methyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 52702703

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]methyl]phenyl]cyclopentanecarboxamide?
The IUPAC name of N-[3-[[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]methyl]phenyl]cyclopentanecarboxamide (CID 55894420) is N-[3-[[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]methyl]phenyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[3-[[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]methyl]phenyl]cyclopentanecarboxamide?
The canonical SMILES for N-[3-[[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]methyl]phenyl]cyclopentanecarboxamide is Cn1cnc2c1c(=O)n(CC(=O)NCc1cccc(NC(=O)C3CCCC3)c1)c(=O)n2C.
What is the InChIKey of N-[3-[[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]methyl]phenyl]cyclopentanecarboxamide?
The InChIKey is WPJFDSUWJSGLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O4/c1-26-13-24-19-18(26)21(31)28(22(32)27(19)2)12-17(29)23-11-14-6-5-9-16(10-14)25-20(30)15-7-3-4-8-15/h5-6,9-10,13,15H,3-4,7-8,11-12H2,1-2H3,(H,23,29)(H,25,30).
What are the key properties of N-[3-[[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]methyl]phenyl]cyclopentanecarboxamide?
N-[3-[[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]methyl]phenyl]cyclopentanecarboxamide has a molecular weight of 438.49 g/mol, XLogP of 0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]methyl]phenyl]cyclopentanecarboxamide is sourced from PubChem (CID 55894420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).