3-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]-N,N-dimethylpropanamide

C26H27ClN8O3 — CID 129249167

IUPAC3-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]-N,N-dimethylpropanamide
SMILESCN(C)C(=O)CCc1cccc(Nc2nc3c(c(=O)n(Cc4cc5c(Cl)cccc5[nH]4)c(=O)n3C)n2C)n1
InChIInChI=1S/C26H27ClN8O3/c1-32(2)21(36)12-11-15-7-5-10-20(29-15)30-25-31-23-22(33(25)3)24(37)35(26(38)34(23)4)14-16-13-17-18(27)8-6-9-19(17)28-16/h5-10,13,28H,11-12,14H2,1-4H3,(H,29,30,31)
InChIKeyVXWCDLDMOCLLRE-UHFFFAOYSA-N
MW535.01 g/mol
LogP2.78
Rot. Bonds7

About 3-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]-N,N-dimethylpropanamide

3-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]-N,N-dimethylpropanamide (PubChem CID 129249167) has the molecular formula C26H27ClN8O3 and a molecular weight of 535.01 g/mol. Its IUPAC name is 3-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]-N,N-dimethylpropanamide
PubChem CID129249167
Molecular FormulaC26H27ClN8O3
Molecular Weight535.01 g/mol
Exact Mass534.19
IUPAC Name3-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]-N,N-dimethylpropanamide
SMILESCN(C)C(=O)CCc1cccc(Nc2nc3c(c(=O)n(Cc4cc5c(Cl)cccc5[nH]4)c(=O)n3C)n2C)n1
InChIInChI=1S/C26H27ClN8O3/c1-32(2)21(36)12-11-15-7-5-10-20(29-15)30-25-31-23-22(33(25)3)24(37)35(26(38)34(23)4)14-16-13-17-18(27)8-6-9-19(17)28-16/h5-10,13,28H,11-12,14H2,1-4H3,(H,29,30,31)
InChIKeyVXWCDLDMOCLLRE-UHFFFAOYSA-N
XLogP2.78
TPSA122.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.01
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]-N,N-dimethylpropanamide with MolForge

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Launch Full Analysis

Related Compounds

ethane;methyl 3-[3-chloro-6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]propanoate
CID 145335965
1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-[(6-phenyl-2-pyridinyl)amino]purine-2,6-dione
CID 129249229
2-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]cyclopropane-1-carboxamide
CID 129250235
1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(6-fluoro-3-pyridinyl)amino]-3,7-dimethylpurine-2,6-dione
CID 129250002
8-(2-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
CID 129250258
trans-(1R,2R)-2-[4-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid;trans-(1S,2S)-2-[4-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]cyclopropane-1-carboxylic acid
CID 160920096
1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurine-8-carbonitrile
CID 145335792
8-[[(1R,2S)-2-(aminodiazenyl)cyclopentyl]amino]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
CID 137365425
8-(1-amino-2-methylpropyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
CID 129249381
8-(1-amino-2-phenylethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
CID 129249683
8-[amino(cyclohexyl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
CID 129249915
tert-butyl 3-[(4-chloro-1H-indol-2-yl)methyl]-1-methyl-2,4-dioxo-7,9-dihydro-6H-purino[7,8-a]pyrazine-8-carboxylate
CID 129269198

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]-N,N-dimethylpropanamide?
The IUPAC name of 3-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]-N,N-dimethylpropanamide (CID 129249167) is 3-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]-N,N-dimethylpropanamide.
What is the SMILES notation for 3-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]-N,N-dimethylpropanamide?
The canonical SMILES for 3-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]-N,N-dimethylpropanamide is CN(C)C(=O)CCc1cccc(Nc2nc3c(c(=O)n(Cc4cc5c(Cl)cccc5[nH]4)c(=O)n3C)n2C)n1.
What is the InChIKey of 3-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]-N,N-dimethylpropanamide?
The InChIKey is VXWCDLDMOCLLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN8O3/c1-32(2)21(36)12-11-15-7-5-10-20(29-15)30-25-31-23-22(33(25)3)24(37)35(26(38)34(23)4)14-16-13-17-18(27)8-6-9-19(17)28-16/h5-10,13,28H,11-12,14H2,1-4H3,(H,29,30,31).
What are the key properties of 3-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]-N,N-dimethylpropanamide?
3-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]-N,N-dimethylpropanamide has a molecular weight of 535.01 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]-N,N-dimethylpropanamide is sourced from PubChem (CID 129249167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).