8-[[(1R,2S)-2-(aminodiazenyl)cyclopentyl]amino]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione

C21H24ClN9O2 — CID 137365425

IUPAC8-[[(1R,2S)-2-(aminodiazenyl)cyclopentyl]amino]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1c(N[C@@H]2CCC[C@@H]2/N=N\N)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C
InChIInChI=1S/C21H24ClN9O2/c1-29-17-18(26-20(29)25-15-7-4-8-16(15)27-28-23)30(2)21(33)31(19(17)32)10-11-9-12-13(22)5-3-6-14(12)24-11/h3,5-6,9,15-16,24H,4,7-8,10H2,1-2H3,(H2,23,27)(H,25,26)/t15-,16+/m1/s1
InChIKeyHJNVKWUPWFODLC-CVEARBPZSA-N
MW469.94 g/mol
LogP2.28
Rot. Bonds5

About 8-[[(1R,2S)-2-(aminodiazenyl)cyclopentyl]amino]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione

8-[[(1R,2S)-2-(aminodiazenyl)cyclopentyl]amino]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 137365425) has the molecular formula C21H24ClN9O2 and a molecular weight of 469.94 g/mol. Its IUPAC name is 8-[[(1R,2S)-2-(aminodiazenyl)cyclopentyl]amino]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[[(1R,2S)-2-(aminodiazenyl)cyclopentyl]amino]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
PubChem CID137365425
Molecular FormulaC21H24ClN9O2
Molecular Weight469.94 g/mol
Exact Mass469.17
IUPAC Name8-[[(1R,2S)-2-(aminodiazenyl)cyclopentyl]amino]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1c(N[C@@H]2CCC[C@@H]2/N=N\N)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C
InChIInChI=1S/C21H24ClN9O2/c1-29-17-18(26-20(29)25-15-7-4-8-16(15)27-28-23)30(2)21(33)31(19(17)32)10-11-9-12-13(22)5-3-6-14(12)24-11/h3,5-6,9,15-16,24H,4,7-8,10H2,1-2H3,(H2,23,27)(H,25,26)/t15-,16+/m1/s1
InChIKeyHJNVKWUPWFODLC-CVEARBPZSA-N
XLogP2.28
TPSA140.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.94
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

8-[amino(cyclohexyl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
CID 129249915
1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurine-8-carbonitrile
CID 145335792
8-(2-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
CID 129250258
1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-8-[(6-phenyl-2-pyridinyl)amino]purine-2,6-dione
CID 129249229
1-[(4-chloro-1H-indol-2-yl)methyl]-8-[(6-fluoro-3-pyridinyl)amino]-3,7-dimethylpurine-2,6-dione
CID 129250002
8-(1-amino-2-methylpropyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
CID 129249381
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
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
8-(1-amino-2-phenylethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
CID 129249683
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
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-[(3,4-dichlorophenyl)methyl]-8-[[(1R,2R)-2-hydroxycyclopentyl]amino]-3,7-dimethylpurine-2,6-dione
CID 129268805

Frequently Asked Questions

What is the IUPAC name of 8-[[(1R,2S)-2-(aminodiazenyl)cyclopentyl]amino]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 8-[[(1R,2S)-2-(aminodiazenyl)cyclopentyl]amino]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione (CID 137365425) is 8-[[(1R,2S)-2-(aminodiazenyl)cyclopentyl]amino]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-[[(1R,2S)-2-(aminodiazenyl)cyclopentyl]amino]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[[(1R,2S)-2-(aminodiazenyl)cyclopentyl]amino]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione is Cn1c(N[C@@H]2CCC[C@@H]2/N=N\N)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C.
What is the InChIKey of 8-[[(1R,2S)-2-(aminodiazenyl)cyclopentyl]amino]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is HJNVKWUPWFODLC-CVEARBPZSA-N. The full InChI is InChI=1S/C21H24ClN9O2/c1-29-17-18(26-20(29)25-15-7-4-8-16(15)27-28-23)30(2)21(33)31(19(17)32)10-11-9-12-13(22)5-3-6-14(12)24-11/h3,5-6,9,15-16,24H,4,7-8,10H2,1-2H3,(H2,23,27)(H,25,26)/t15-,16+/m1/s1.
What are the key properties of 8-[[(1R,2S)-2-(aminodiazenyl)cyclopentyl]amino]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione?
8-[[(1R,2S)-2-(aminodiazenyl)cyclopentyl]amino]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 469.94 g/mol, XLogP of 2.28, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(1R,2S)-2-(aminodiazenyl)cyclopentyl]amino]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 137365425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).