2-(1-benzyl-3,7-dimethyl-2,6-dioxopurin-8-yl)-5-chloro-N,N-dimethylindole-1-carboxamide

C25H23ClN6O3 — CID 139262500

IUPAC2-(1-benzyl-3,7-dimethyl-2,6-dioxopurin-8-yl)-5-chloro-N,N-dimethylindole-1-carboxamide
SMILESCN(C)C(=O)n1c(-c2nc3c(c(=O)n(Cc4ccccc4)c(=O)n3C)n2C)cc2cc(Cl)ccc21
InChIInChI=1S/C25H23ClN6O3/c1-28(2)24(34)32-18-11-10-17(26)12-16(18)13-19(32)21-27-22-20(29(21)3)23(33)31(25(35)30(22)4)14-15-8-6-5-7-9-15/h5-13H,14H2,1-4H3
InChIKeyOPNJXCMPGRGNTI-UHFFFAOYSA-N
MW490.95 g/mol
LogP3.29
Rot. Bonds3

About 2-(1-benzyl-3,7-dimethyl-2,6-dioxopurin-8-yl)-5-chloro-N,N-dimethylindole-1-carboxamide

2-(1-benzyl-3,7-dimethyl-2,6-dioxopurin-8-yl)-5-chloro-N,N-dimethylindole-1-carboxamide (PubChem CID 139262500) has the molecular formula C25H23ClN6O3 and a molecular weight of 490.95 g/mol. Its IUPAC name is 2-(1-benzyl-3,7-dimethyl-2,6-dioxopurin-8-yl)-5-chloro-N,N-dimethylindole-1-carboxamide.

Molecular Properties

Compound Name2-(1-benzyl-3,7-dimethyl-2,6-dioxopurin-8-yl)-5-chloro-N,N-dimethylindole-1-carboxamide
PubChem CID139262500
Molecular FormulaC25H23ClN6O3
Molecular Weight490.95 g/mol
Exact Mass490.15
IUPAC Name2-(1-benzyl-3,7-dimethyl-2,6-dioxopurin-8-yl)-5-chloro-N,N-dimethylindole-1-carboxamide
SMILESCN(C)C(=O)n1c(-c2nc3c(c(=O)n(Cc4ccccc4)c(=O)n3C)n2C)cc2cc(Cl)ccc21
InChIInChI=1S/C25H23ClN6O3/c1-28(2)24(34)32-18-11-10-17(26)12-16(18)13-19(32)21-27-22-20(29(21)3)23(33)31(25(35)30(22)4)14-15-8-6-5-7-9-15/h5-13H,14H2,1-4H3
InChIKeyOPNJXCMPGRGNTI-UHFFFAOYSA-N
XLogP3.29
TPSA87.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.95
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-(1-benzyl-3,7-dimethyl-2,6-dioxopurin-8-yl)-5-chloro-N,N-dimethylindole-1-carboxamide with MolForge

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Related Compounds

1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(3-chlorophenyl)ethenyl)-1,3-dipropyl-7-methyl-, (E)-
CID 6448756
8-(1~{H}-benzimidazol-2-ylmethyl)-3-ethyl-7-(phenylmethyl)purine-2,6-dione
CID 134262452
8-{[benzyl(methyl)amino]methyl}-7-(2-chlorobenzyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 662943
8-[(4-benzylpiperazin-1-yl)methyl]-7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 3687766
Cdmip
CID 195273
3-(2,4-Dichloro-phenyl)-8-ethyl-1-methyl-7-(2-methyl-benzyl)-1,2,3,7-tetrahydro-purin-6-one
CID 10137474
7-Biphenyl-4-ylmethyl-3-(2,4-dichloro-phenyl)-8-ethyl-1-methyl-1,2,3,7-tetrahydro-purin-6-one
CID 10184943
2-[2-(4-chlorophenyl)-5-methylimidazo[4,5-b]pyridin-3-yl]-N,N-dimethylacetamide
CID 15099493
[7-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]-pyrrolidin-1-ylmethanone
CID 90286574
2-[(3,5-dichloro-1H-indol-2-yl)methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
CID 118726366
2-[(5-Chloro-1-methoxyindol-3-yl)methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
CID 118726368
2-[(5-Chloro-1-ethylindol-3-yl)methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
CID 118726369

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-3,7-dimethyl-2,6-dioxopurin-8-yl)-5-chloro-N,N-dimethylindole-1-carboxamide?
The IUPAC name of 2-(1-benzyl-3,7-dimethyl-2,6-dioxopurin-8-yl)-5-chloro-N,N-dimethylindole-1-carboxamide (CID 139262500) is 2-(1-benzyl-3,7-dimethyl-2,6-dioxopurin-8-yl)-5-chloro-N,N-dimethylindole-1-carboxamide.
What is the SMILES notation for 2-(1-benzyl-3,7-dimethyl-2,6-dioxopurin-8-yl)-5-chloro-N,N-dimethylindole-1-carboxamide?
The canonical SMILES for 2-(1-benzyl-3,7-dimethyl-2,6-dioxopurin-8-yl)-5-chloro-N,N-dimethylindole-1-carboxamide is CN(C)C(=O)n1c(-c2nc3c(c(=O)n(Cc4ccccc4)c(=O)n3C)n2C)cc2cc(Cl)ccc21.
What is the InChIKey of 2-(1-benzyl-3,7-dimethyl-2,6-dioxopurin-8-yl)-5-chloro-N,N-dimethylindole-1-carboxamide?
The InChIKey is OPNJXCMPGRGNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN6O3/c1-28(2)24(34)32-18-11-10-17(26)12-16(18)13-19(32)21-27-22-20(29(21)3)23(33)31(25(35)30(22)4)14-15-8-6-5-7-9-15/h5-13H,14H2,1-4H3.
What are the key properties of 2-(1-benzyl-3,7-dimethyl-2,6-dioxopurin-8-yl)-5-chloro-N,N-dimethylindole-1-carboxamide?
2-(1-benzyl-3,7-dimethyl-2,6-dioxopurin-8-yl)-5-chloro-N,N-dimethylindole-1-carboxamide has a molecular weight of 490.95 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-3,7-dimethyl-2,6-dioxopurin-8-yl)-5-chloro-N,N-dimethylindole-1-carboxamide is sourced from PubChem (CID 139262500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).