N-(1,1-diphenylethyl)-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide

C23H23N5O3 — CID 56523672

IUPACN-(1,1-diphenylethyl)-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide
SMILESCn1c(=O)[nH]c(=O)c2[nH]c(CCC(=O)NC(C)(c3ccccc3)c3ccccc3)nc21
InChIInChI=1S/C23H23N5O3/c1-23(15-9-5-3-6-10-15,16-11-7-4-8-12-16)27-18(29)14-13-17-24-19-20(25-17)28(2)22(31)26-21(19)30/h3-12H,13-14H2,1-2H3,(H,24,25)(H,27,29)(H,26,30,31)
InChIKeyCKTKTHNPBLPPRP-UHFFFAOYSA-N
MW417.47 g/mol
LogP1.96
Rot. Bonds6

About N-(1,1-diphenylethyl)-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide

N-(1,1-diphenylethyl)-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide (PubChem CID 56523672) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is N-(1,1-diphenylethyl)-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide.

Molecular Properties

Compound NameN-(1,1-diphenylethyl)-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide
PubChem CID56523672
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC NameN-(1,1-diphenylethyl)-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide
SMILESCn1c(=O)[nH]c(=O)c2[nH]c(CCC(=O)NC(C)(c3ccccc3)c3ccccc3)nc21
InChIInChI=1S/C23H23N5O3/c1-23(15-9-5-3-6-10-15,16-11-7-4-8-12-16)27-18(29)14-13-17-24-19-20(25-17)28(2)22(31)26-21(19)30/h3-12H,13-14H2,1-2H3,(H,24,25)(H,27,29)(H,26,30,31)
InChIKeyCKTKTHNPBLPPRP-UHFFFAOYSA-N
XLogP1.96
TPSA112.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-N-pyridin-2-ylpropanamide
CID 47840262
3-methyl-8-(2-phenylethyl)-7H-purine-2,6-dione
CID 115925676
(2S)-3-methyl-2-[3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanoylamino]butanoic acid
CID 119360373
N-[1-(1-benzofuran-2-yl)ethyl]-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide
CID 47781323
N-(2-aminoethyl)-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-N-(2-phenylethyl)propanamide
CID 120885616
3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-N-[4-(3-methylphenoxy)phenyl]propanamide
CID 47780301
8-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3-methyl-7H-purine-2,6-dione
CID 120749538
N-(2-methyl-1,3-benzoxazol-6-yl)-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide
CID 86867464
8-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3-methyl-7H-purine-2,6-dione;hydrochloride
CID 120749537
8-butyl-3-methyl-7H-purine-2,6-dione
CID 112568989
tert-butyl N-[(3-methyl-2,6-dioxo-7H-purin-8-yl)methyl]carbamate
CID 129269697
3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-N-[5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]propanamide
CID 60586091

Frequently Asked Questions

What is the IUPAC name of N-(1,1-diphenylethyl)-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide?
The IUPAC name of N-(1,1-diphenylethyl)-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide (CID 56523672) is N-(1,1-diphenylethyl)-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide.
What is the SMILES notation for N-(1,1-diphenylethyl)-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide?
The canonical SMILES for N-(1,1-diphenylethyl)-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide is Cn1c(=O)[nH]c(=O)c2[nH]c(CCC(=O)NC(C)(c3ccccc3)c3ccccc3)nc21.
What is the InChIKey of N-(1,1-diphenylethyl)-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide?
The InChIKey is CKTKTHNPBLPPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-23(15-9-5-3-6-10-15,16-11-7-4-8-12-16)27-18(29)14-13-17-24-19-20(25-17)28(2)22(31)26-21(19)30/h3-12H,13-14H2,1-2H3,(H,24,25)(H,27,29)(H,26,30,31).
What are the key properties of N-(1,1-diphenylethyl)-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide?
N-(1,1-diphenylethyl)-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide has a molecular weight of 417.47 g/mol, XLogP of 1.96, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-diphenylethyl)-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide is sourced from PubChem (CID 56523672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).