2-[1-(4-chlorophenyl)-6,8-dioxo-9-phenyl-2-(4-propan-2-ylphenyl)purin-7-yl]propanamide

C29H26ClN5O3 — CID 25115485

IUPAC2-[1-(4-chlorophenyl)-6,8-dioxo-9-phenyl-2-(4-propan-2-ylphenyl)purin-7-yl]propanamide
SMILESCC(C)c1ccc(-c2nc3c(c(=O)n2-c2ccc(Cl)cc2)n(C(C)C(N)=O)c(=O)n3-c2ccccc2)cc1
InChIInChI=1S/C29H26ClN5O3/c1-17(2)19-9-11-20(12-10-19)26-32-27-24(28(37)34(26)23-15-13-21(30)14-16-23)33(18(3)25(31)36)29(38)35(27)22-7-5-4-6-8-22/h4-18H,1-3H3,(H2,31,36)
InChIKeyXXWDPGMHGANKHF-UHFFFAOYSA-N
MW528.01 g/mol
LogP4.83
Rot. Bonds6

About 2-[1-(4-chlorophenyl)-6,8-dioxo-9-phenyl-2-(4-propan-2-ylphenyl)purin-7-yl]propanamide

2-[1-(4-chlorophenyl)-6,8-dioxo-9-phenyl-2-(4-propan-2-ylphenyl)purin-7-yl]propanamide (PubChem CID 25115485) has the molecular formula C29H26ClN5O3 and a molecular weight of 528.01 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)-6,8-dioxo-9-phenyl-2-(4-propan-2-ylphenyl)purin-7-yl]propanamide.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)-6,8-dioxo-9-phenyl-2-(4-propan-2-ylphenyl)purin-7-yl]propanamide
PubChem CID25115485
Molecular FormulaC29H26ClN5O3
Molecular Weight528.01 g/mol
Exact Mass527.17
IUPAC Name2-[1-(4-chlorophenyl)-6,8-dioxo-9-phenyl-2-(4-propan-2-ylphenyl)purin-7-yl]propanamide
SMILESCC(C)c1ccc(-c2nc3c(c(=O)n2-c2ccc(Cl)cc2)n(C(C)C(N)=O)c(=O)n3-c2ccccc2)cc1
InChIInChI=1S/C29H26ClN5O3/c1-17(2)19-9-11-20(12-10-19)26-32-27-24(28(37)34(26)23-15-13-21(30)14-16-23)33(18(3)25(31)36)29(38)35(27)22-7-5-4-6-8-22/h4-18H,1-3H3,(H2,31,36)
InChIKeyXXWDPGMHGANKHF-UHFFFAOYSA-N
XLogP4.83
TPSA104.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.01
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-{3-[3-(4-Chloro-phenyl)-ureido]-2-oxo-5-phenyl-2,3-dihydro-benzo[e][1,4]diazepin-1-yl}-N,N-diethyl-acetamide
CID 10369336
1-(4-Chloro-phenyl)-3-{1-[2-(4-methyl-piperazin-1-yl)-2-oxo-ethyl]-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl}-urea
CID 10392653
2-{3-[3-(4-Chloro-phenyl)-ureido]-2-oxo-5-phenyl-2,3-dihydro-benzo[e][1,4]diazepin-1-yl}-N-ethyl-acetamide
CID 10005779
1-(4-chlorophenyl)-3-(1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl)urea
CID 10070677
1-(4-Chloro-phenyl)-3-((S)-1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-urea
CID 10070678
1-(4-Chloro-phenyl)-3-((R)-1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-urea
CID 10319892
2-{3-[3-(4-Chloro-phenyl)-ureido]-2-oxo-5-phenyl-2,3-dihydro-benzo[e][1,4]diazepin-1-yl}-N,N-diethyl-propionamide
CID 10346957
1-(4-Chlorophenyl)-3-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminoisoindol-1-yl]urea
CID 135510246
2-[(4-chlorophenyl)carbamoylamino]-2-(4-fluorophenyl)-N-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]acetamide
CID 11496661
2-[(4-chlorophenyl)carbamoylamino]-2-(2-fluorophenyl)-N-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]acetamide
CID 11619944
1-(4-chlorophenyl)-9-phenyl-2-[4-(trifluoromethyl)phenyl]-7H-purine-6,8-dione
CID 25114786
2-(N-carbamoyl-4-chloroanilino)-2-(4-fluorophenyl)-N-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]acetamide
CID 68691669

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)-6,8-dioxo-9-phenyl-2-(4-propan-2-ylphenyl)purin-7-yl]propanamide?
The IUPAC name of 2-[1-(4-chlorophenyl)-6,8-dioxo-9-phenyl-2-(4-propan-2-ylphenyl)purin-7-yl]propanamide (CID 25115485) is 2-[1-(4-chlorophenyl)-6,8-dioxo-9-phenyl-2-(4-propan-2-ylphenyl)purin-7-yl]propanamide.
What is the SMILES notation for 2-[1-(4-chlorophenyl)-6,8-dioxo-9-phenyl-2-(4-propan-2-ylphenyl)purin-7-yl]propanamide?
The canonical SMILES for 2-[1-(4-chlorophenyl)-6,8-dioxo-9-phenyl-2-(4-propan-2-ylphenyl)purin-7-yl]propanamide is CC(C)c1ccc(-c2nc3c(c(=O)n2-c2ccc(Cl)cc2)n(C(C)C(N)=O)c(=O)n3-c2ccccc2)cc1.
What is the InChIKey of 2-[1-(4-chlorophenyl)-6,8-dioxo-9-phenyl-2-(4-propan-2-ylphenyl)purin-7-yl]propanamide?
The InChIKey is XXWDPGMHGANKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN5O3/c1-17(2)19-9-11-20(12-10-19)26-32-27-24(28(37)34(26)23-15-13-21(30)14-16-23)33(18(3)25(31)36)29(38)35(27)22-7-5-4-6-8-22/h4-18H,1-3H3,(H2,31,36).
What are the key properties of 2-[1-(4-chlorophenyl)-6,8-dioxo-9-phenyl-2-(4-propan-2-ylphenyl)purin-7-yl]propanamide?
2-[1-(4-chlorophenyl)-6,8-dioxo-9-phenyl-2-(4-propan-2-ylphenyl)purin-7-yl]propanamide has a molecular weight of 528.01 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)-6,8-dioxo-9-phenyl-2-(4-propan-2-ylphenyl)purin-7-yl]propanamide is sourced from PubChem (CID 25115485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).