N-[4-[(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl]phenyl]-2-methylpropanamide

C20H23N5O4 — CID 40709967

IUPACN-[4-[(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(C(=O)[C@H](C)n2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C20H23N5O4/c1-11(2)18(27)22-14-8-6-13(7-9-14)16(26)12(3)25-10-21-17-15(25)19(28)24(5)20(29)23(17)4/h6-12H,1-5H3,(H,22,27)/t12-/m0/s1
InChIKeyAISKBHRYPIWGJU-LBPRGKRZSA-N
MW397.44 g/mol
LogP1.47
Rot. Bonds5

About N-[4-[(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl]phenyl]-2-methylpropanamide

N-[4-[(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl]phenyl]-2-methylpropanamide (PubChem CID 40709967) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is N-[4-[(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl]phenyl]-2-methylpropanamide
PubChem CID40709967
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC NameN-[4-[(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(C(=O)[C@H](C)n2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C20H23N5O4/c1-11(2)18(27)22-14-8-6-13(7-9-14)16(26)12(3)25-10-21-17-15(25)19(28)24(5)20(29)23(17)4/h6-12H,1-5H3,(H,22,27)/t12-/m0/s1
InChIKeyAISKBHRYPIWGJU-LBPRGKRZSA-N
XLogP1.47
TPSA107.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-N-(4-acetamidophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 7856269
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenoxyphenyl)propanamide
CID 4805058
N-[4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]phenyl]-2-methylpropanamide
CID 40709965
(2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)propanamide
CID 86763942
7-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-1,3-dimethylpurine-2,6-dione
CID 7856299
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methylpropanamide
CID 46824514
N-(2,6-difluorophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 51237383
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylsulfanylphenyl)propanamide
CID 51140042
N-(2,5-difluorophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 51237381
(2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid
CID 118471919
(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4,6-trimethylphenyl)propanamide
CID 7856321
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl chloride
CID 123768598

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl]phenyl]-2-methylpropanamide?
The IUPAC name of N-[4-[(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl]phenyl]-2-methylpropanamide (CID 40709967) is N-[4-[(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-[(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[4-[(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl]phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1ccc(C(=O)[C@H](C)n2cnc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of N-[4-[(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl]phenyl]-2-methylpropanamide?
The InChIKey is AISKBHRYPIWGJU-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H23N5O4/c1-11(2)18(27)22-14-8-6-13(7-9-14)16(26)12(3)25-10-21-17-15(25)19(28)24(5)20(29)23(17)4/h6-12H,1-5H3,(H,22,27)/t12-/m0/s1.
What are the key properties of N-[4-[(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl]phenyl]-2-methylpropanamide?
N-[4-[(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl]phenyl]-2-methylpropanamide has a molecular weight of 397.44 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 40709967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).