2-N-[4-(1,2,5-diselenazepan-5-yl)phenyl]-6-N-(selenolan-3-yl)-7H-purine-2,6-diamine

C19H23N7Se3 — CID 158553883

IUPAC2-N-[4-(1,2,5-diselenazepan-5-yl)phenyl]-6-N-(selenolan-3-yl)-7H-purine-2,6-diamine
SMILESc1nc2nc(Nc3ccc(N4CC[Se][Se]CC4)cc3)nc(NC3CC[Se]C3)c2[nH]1
InChIInChI=1S/C19H23N7Se3/c1-3-15(26-6-9-28-29-10-7-26)4-2-13(1)23-19-24-17-16(20-12-21-17)18(25-19)22-14-5-8-27-11-14/h1-4,12,14H,5-11H2,(H3,20,21,22,23,24,25)
InChIKeyWFCSCKTZHVDADN-UHFFFAOYSA-N
MW586.32 g/mol
LogP2.80
Rot. Bonds5

About 2-N-[4-(1,2,5-diselenazepan-5-yl)phenyl]-6-N-(selenolan-3-yl)-7H-purine-2,6-diamine

2-N-[4-(1,2,5-diselenazepan-5-yl)phenyl]-6-N-(selenolan-3-yl)-7H-purine-2,6-diamine (PubChem CID 158553883) has the molecular formula C19H23N7Se3 and a molecular weight of 586.32 g/mol. Its IUPAC name is 2-N-[4-(1,2,5-diselenazepan-5-yl)phenyl]-6-N-(selenolan-3-yl)-7H-purine-2,6-diamine.

Molecular Properties

Compound Name2-N-[4-(1,2,5-diselenazepan-5-yl)phenyl]-6-N-(selenolan-3-yl)-7H-purine-2,6-diamine
PubChem CID158553883
Molecular FormulaC19H23N7Se3
Molecular Weight586.32 g/mol
Exact Mass588.95
IUPAC Name2-N-[4-(1,2,5-diselenazepan-5-yl)phenyl]-6-N-(selenolan-3-yl)-7H-purine-2,6-diamine
SMILESc1nc2nc(Nc3ccc(N4CC[Se][Se]CC4)cc3)nc(NC3CC[Se]C3)c2[nH]1
InChIInChI=1S/C19H23N7Se3/c1-3-15(26-6-9-28-29-10-7-26)4-2-13(1)23-19-24-17-16(20-12-21-17)18(25-19)22-14-5-8-27-11-14/h1-4,12,14H,5-11H2,(H3,20,21,22,23,24,25)
InChIKeyWFCSCKTZHVDADN-UHFFFAOYSA-N
XLogP2.80
TPSA81.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.32
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

6-N-cyclopentyl-2-N-[4-(1,2,5-diselenazepan-5-yl)phenyl]-7H-purine-2,6-diamine
CID 158553885
6-N-[(4S)-dithian-4-yl]-2-N-(4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine
CID 146282299
1-[4-[[2-(4-morpholin-4-ylanilino)-7H-purin-6-yl]amino]piperidin-1-yl]ethanone
CID 59160532
6-N-cyclopropyl-2-N-pyridin-4-yl-7H-purine-2,6-diamine
CID 25121463
6-N-cyclohexyl-2-N-(2-methyl-4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine;hydrochloride
CID 91895225
1-[4-[4-[(6-piperidin-1-yl-7H-purin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
CID 174686616
6-N-cyclopropyl-2-N-quinolin-3-yl-7H-purine-2,6-diamine
CID 58774172
ethyl 4-[[2-(4-morpholin-4-ylanilino)-7H-purin-6-yl]amino]piperidine-1-carboxylate;6-N-(4-methoxyphenyl)-2-N-(4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine;6-N-(3-methylphenyl)-2-N-(4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine
CID 158846133
6-N-cyclopropyl-2-N-(4-ethylquinolin-6-yl)-7H-purine-2,6-diamine;dihydrate
CID 140800648
2-N-methyl-6-N-(1-methylpiperidin-3-yl)-7H-purine-2,6-diamine
CID 114784075
4-N-cyclobutyl-2-N-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 70657969
[4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 70692558

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(1,2,5-diselenazepan-5-yl)phenyl]-6-N-(selenolan-3-yl)-7H-purine-2,6-diamine?
The IUPAC name of 2-N-[4-(1,2,5-diselenazepan-5-yl)phenyl]-6-N-(selenolan-3-yl)-7H-purine-2,6-diamine (CID 158553883) is 2-N-[4-(1,2,5-diselenazepan-5-yl)phenyl]-6-N-(selenolan-3-yl)-7H-purine-2,6-diamine.
What is the SMILES notation for 2-N-[4-(1,2,5-diselenazepan-5-yl)phenyl]-6-N-(selenolan-3-yl)-7H-purine-2,6-diamine?
The canonical SMILES for 2-N-[4-(1,2,5-diselenazepan-5-yl)phenyl]-6-N-(selenolan-3-yl)-7H-purine-2,6-diamine is c1nc2nc(Nc3ccc(N4CC[Se][Se]CC4)cc3)nc(NC3CC[Se]C3)c2[nH]1.
What is the InChIKey of 2-N-[4-(1,2,5-diselenazepan-5-yl)phenyl]-6-N-(selenolan-3-yl)-7H-purine-2,6-diamine?
The InChIKey is WFCSCKTZHVDADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7Se3/c1-3-15(26-6-9-28-29-10-7-26)4-2-13(1)23-19-24-17-16(20-12-21-17)18(25-19)22-14-5-8-27-11-14/h1-4,12,14H,5-11H2,(H3,20,21,22,23,24,25).
What are the key properties of 2-N-[4-(1,2,5-diselenazepan-5-yl)phenyl]-6-N-(selenolan-3-yl)-7H-purine-2,6-diamine?
2-N-[4-(1,2,5-diselenazepan-5-yl)phenyl]-6-N-(selenolan-3-yl)-7H-purine-2,6-diamine has a molecular weight of 586.32 g/mol, XLogP of 2.80, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(1,2,5-diselenazepan-5-yl)phenyl]-6-N-(selenolan-3-yl)-7H-purine-2,6-diamine is sourced from PubChem (CID 158553883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).