6-chloro-2-fluoro-7H-purine;2-fluoro-N-[(3S)-selenolan-3-yl]-7H-purin-6-amine;(3S)-selenolan-3-amine;6-N-[(3S)-selenolan-3-yl]-2-N-(4-selenomorpholin-4-ylphenyl)-7H-purine-2,6-diamine;4-selenomorpholin-4-ylaniline;hydrochloride

C47H59Cl2F2N19Se5 — CID 158004968

IUPAC6-chloro-2-fluoro-7H-purine;2-fluoro-N-[(3S)-selenolan-3-yl]-7H-purin-6-amine;(3S)-selenolan-3-amine;6-N-[(3S)-selenolan-3-yl]-2-N-(4-selenomorpholin-4-ylphenyl)-7H-purine-2,6-diamine;4-selenomorpholin-4-ylaniline;hydrochloride
SMILESCl.Fc1nc(Cl)c2[nH]cnc2n1.Fc1nc(N[C@H]2CC[Se]C2)c2[nH]cnc2n1.N[C@H]1CC[Se]C1.Nc1ccc(N2CC[Se]CC2)cc1.c1nc2nc(Nc3ccc(N4CC[Se]CC4)cc3)nc(N[C@H]3CC[Se]C3)c2[nH]1
InChIInChI=1S/C19H23N7Se2.C10H14N2Se.C9H10FN5Se.C5H2ClFN4.C4H9NSe.ClH/c1-3-15(26-6-9-27-10-7-26)4-2-13(1)23-19-24-17-16(20-12-21-17)18(25-19)22-14-5-8-28-11-14;11-9-1-3-10(4-2-9)12-5-7-13-8-6-12;10-9-14-7-6(11-4-12-7)8(15-9)13-5-1-2-16-3-5;6-3-2-4(9-1-8-2)11-5(7)10-3;5-4-1-2-6-3-4;/h1-4,12,14H,5-11H2,(H3,20,21,22,23,24,25);1-4H,5-8,11H2;4-5H,1-3H2,(H2,11,12,13,14,15);1H,(H,8,9,10,11);4H,1-3,5H2;1H/t14-;;5-;;4-;/m0.0.0./s1
InChIKeySNWNZMFBQMICOX-ZBXLOIRXSA-N
MW1393.82 g/mol
LogP7.85
Rot. Bonds8

About 6-chloro-2-fluoro-7H-purine;2-fluoro-N-[(3S)-selenolan-3-yl]-7H-purin-6-amine;(3S)-selenolan-3-amine;6-N-[(3S)-selenolan-3-yl]-2-N-(4-selenomorpholin-4-ylphenyl)-7H-purine-2,6-diamine;4-selenomorpholin-4-ylaniline;hydrochloride

6-chloro-2-fluoro-7H-purine;2-fluoro-N-[(3S)-selenolan-3-yl]-7H-purin-6-amine;(3S)-selenolan-3-amine;6-N-[(3S)-selenolan-3-yl]-2-N-(4-selenomorpholin-4-ylphenyl)-7H-purine-2,6-diamine;4-selenomorpholin-4-ylaniline;hydrochloride (PubChem CID 158004968) has the molecular formula C47H59Cl2F2N19Se5 and a molecular weight of 1393.82 g/mol. Its IUPAC name is 6-chloro-2-fluoro-7H-purine;2-fluoro-N-[(3S)-selenolan-3-yl]-7H-purin-6-amine;(3S)-selenolan-3-amine;6-N-[(3S)-selenolan-3-yl]-2-N-(4-selenomorpholin-4-ylphenyl)-7H-purine-2,6-diamine;4-selenomorpholin-4-ylaniline;hydrochloride.

Molecular Properties

Compound Name6-chloro-2-fluoro-7H-purine;2-fluoro-N-[(3S)-selenolan-3-yl]-7H-purin-6-amine;(3S)-selenolan-3-amine;6-N-[(3S)-selenolan-3-yl]-2-N-(4-selenomorpholin-4-ylphenyl)-7H-purine-2,6-diamine;4-selenomorpholin-4-ylaniline;hydrochloride
PubChem CID158004968
Molecular FormulaC47H59Cl2F2N19Se5
Molecular Weight1393.82 g/mol
Exact Mass1397.04
IUPAC Name6-chloro-2-fluoro-7H-purine;2-fluoro-N-[(3S)-selenolan-3-yl]-7H-purin-6-amine;(3S)-selenolan-3-amine;6-N-[(3S)-selenolan-3-yl]-2-N-(4-selenomorpholin-4-ylphenyl)-7H-purine-2,6-diamine;4-selenomorpholin-4-ylaniline;hydrochloride
SMILESCl.Fc1nc(Cl)c2[nH]cnc2n1.Fc1nc(N[C@H]2CC[Se]C2)c2[nH]cnc2n1.N[C@H]1CC[Se]C1.Nc1ccc(N2CC[Se]CC2)cc1.c1nc2nc(Nc3ccc(N4CC[Se]CC4)cc3)nc(N[C@H]3CC[Se]C3)c2[nH]1
InChIInChI=1S/C19H23N7Se2.C10H14N2Se.C9H10FN5Se.C5H2ClFN4.C4H9NSe.ClH/c1-3-15(26-6-9-27-10-7-26)4-2-13(1)23-19-24-17-16(20-12-21-17)18(25-19)22-14-5-8-28-11-14;11-9-1-3-10(4-2-9)12-5-7-13-8-6-12;10-9-14-7-6(11-4-12-7)8(15-9)13-5-1-2-16-3-5;6-3-2-4(9-1-8-2)11-5(7)10-3;5-4-1-2-6-3-4;/h1-4,12,14H,5-11H2,(H3,20,21,22,23,24,25);1-4H,5-8,11H2;4-5H,1-3H2,(H2,11,12,13,14,15);1H,(H,8,9,10,11);4H,1-3,5H2;1H/t14-;;5-;;4-;/m0.0.0./s1
InChIKeySNWNZMFBQMICOX-ZBXLOIRXSA-N
XLogP7.85
TPSA257.99 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001393.82
LogP ≤ 57.85
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 6-chloro-2-fluoro-7H-purine;2-fluoro-N-[(3S)-selenolan-3-yl]-7H-purin-6-amine;(3S)-selenolan-3-amine;6-N-[(3S)-selenolan-3-yl]-2-N-(4-selenomorpholin-4-ylphenyl)-7H-purine-2,6-diamine;4-selenomorpholin-4-ylaniline;hydrochloride with MolForge

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Related Compounds

acetyl 2,2,2-trifluoroacetate;6-chloro-4-N-methylpyrimidine-4,5-diamine;6-chloro-9-methyl-8-(trifluoromethyl)purine;methane;3-[1-[9-methyl-8-(trifluoromethyl)purin-6-yl]piperidin-4-yl]-1H-benzimidazol-2-one;3-piperidin-4-yl-1H-benzimidazol-2-one
CID 160887703
2-fluoro-1-N-methyl-1-N-(1-methylpiperidin-4-yl)-4-N-[6-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-7H-purin-2-yl]benzene-1,4-diamine
CID 25060649
2-fluoro-1-N-(1-methylpiperidin-4-yl)-4-N-[6-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-7H-purin-2-yl]benzene-1,4-diamine
CID 25060895
4-N-(1-ethylpiperidin-4-yl)-4-N-methyl-1-N-[6-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-7H-purin-2-yl]benzene-1,4-diamine
CID 25060115
1-N-(1-ethylpiperidin-4-yl)-4-N-methyl-4-N-[6-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-7H-purin-2-yl]benzene-1,4-diamine
CID 68672770
N-[(1S)-1-(6-fluoro-3-phenylimidazo[4,5-b]pyridin-2-yl)ethyl]-7H-purin-6-amine;2-[(1R)-1-(6-fluoro-3-phenylimidazo[4,5-b]pyridin-2-yl)propyl]-7H-purin-6-amine
CID 70980096
4-N-(1-ethylpiperidin-4-yl)-4-N-methyl-1-N-[6-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-7H-purin-1-ium-2-yl]benzene-1,4-diamine
CID 123577600
4-chloro-2-phenyl-7H-pyrrolo[2,3-d]pyrimidine;2-(1H-imidazol-5-yl)ethanamine;2-phenyl-4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-7H-pyrrolo[2,3-d]pyrimidine;bis(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine);dihydrochloride
CID 157507346
1H-benzimidazole;1H-imidazo[4,5-b]pyrazine;bis(1H-imidazo[4,5-b]pyridine);bis(7H-purine)
CID 157564300
6-N-(1H-benzimidazol-2-ylmethyl)-2-N,2-N-diethyl-9-methylpurine-2,6-diamine;6-N-(1H-benzimidazol-2-ylmethyl)-2-N,2-N-diethyl-9-propan-2-ylpurine-2,6-diamine;6-N-(1H-benzimidazol-2-ylmethyl)-2-N,2-N-diethyl-7H-purine-2,6-diamine
CID 157597091
5-chloroimidazo[1,2-a]pyridine;6-chloroimidazo[1,2-a]pyridine;7-chloroimidazo[1,2-a]pyridine;8-chloroimidazo[1,2-a]pyridine;2-chloro-7H-purine;6-chloro-7H-purine;5,6-dichloroimidazo[1,2-a]pyridine;5,7-dichloroimidazo[1,2-a]pyridine;5,8-dichloroimidazo[1,2-a]pyridine;6,7-dichloroimidazo[1,2-a]pyridine;6,8-dichloroimidazo[1,2-a]pyridine;2,6-dichloro-7H-purine
CID 157603097
N,N-dibenzyl-2-chloro-9-methylpurin-6-amine;N,N-dibenzyl-2-chloro-7H-purin-6-amine;bis(N,N-dibenzyl-2,9-dimethylpurin-6-amine);N,N-dibenzyl-9-methyl-2-[(E)-2-phenylethenyl]purin-6-amine;N,N-dibenzyl-9-methyl-2-(2-phenylethyl)purin-6-amine;N,N-dibenzyl-1-methyl-6-propan-2-ylimidazo[4,5-c]pyridin-4-amine;N,N-dibenzyl-1-methyl-6-prop-1-en-2-ylimidazo[4,5-c]pyridin-4-amine;2,6-dichloro-7H-purine;tributyl-[(E)-2-phenylethenyl]stannane;tributyl(prop-1-en-2-yl)stannane
CID 158267536

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-fluoro-7H-purine;2-fluoro-N-[(3S)-selenolan-3-yl]-7H-purin-6-amine;(3S)-selenolan-3-amine;6-N-[(3S)-selenolan-3-yl]-2-N-(4-selenomorpholin-4-ylphenyl)-7H-purine-2,6-diamine;4-selenomorpholin-4-ylaniline;hydrochloride?
The IUPAC name of 6-chloro-2-fluoro-7H-purine;2-fluoro-N-[(3S)-selenolan-3-yl]-7H-purin-6-amine;(3S)-selenolan-3-amine;6-N-[(3S)-selenolan-3-yl]-2-N-(4-selenomorpholin-4-ylphenyl)-7H-purine-2,6-diamine;4-selenomorpholin-4-ylaniline;hydrochloride (CID 158004968) is 6-chloro-2-fluoro-7H-purine;2-fluoro-N-[(3S)-selenolan-3-yl]-7H-purin-6-amine;(3S)-selenolan-3-amine;6-N-[(3S)-selenolan-3-yl]-2-N-(4-selenomorpholin-4-ylphenyl)-7H-purine-2,6-diamine;4-selenomorpholin-4-ylaniline;hydrochloride.
What is the SMILES notation for 6-chloro-2-fluoro-7H-purine;2-fluoro-N-[(3S)-selenolan-3-yl]-7H-purin-6-amine;(3S)-selenolan-3-amine;6-N-[(3S)-selenolan-3-yl]-2-N-(4-selenomorpholin-4-ylphenyl)-7H-purine-2,6-diamine;4-selenomorpholin-4-ylaniline;hydrochloride?
The canonical SMILES for 6-chloro-2-fluoro-7H-purine;2-fluoro-N-[(3S)-selenolan-3-yl]-7H-purin-6-amine;(3S)-selenolan-3-amine;6-N-[(3S)-selenolan-3-yl]-2-N-(4-selenomorpholin-4-ylphenyl)-7H-purine-2,6-diamine;4-selenomorpholin-4-ylaniline;hydrochloride is Cl.Fc1nc(Cl)c2[nH]cnc2n1.Fc1nc(N[C@H]2CC[Se]C2)c2[nH]cnc2n1.N[C@H]1CC[Se]C1.Nc1ccc(N2CC[Se]CC2)cc1.c1nc2nc(Nc3ccc(N4CC[Se]CC4)cc3)nc(N[C@H]3CC[Se]C3)c2[nH]1.
What is the InChIKey of 6-chloro-2-fluoro-7H-purine;2-fluoro-N-[(3S)-selenolan-3-yl]-7H-purin-6-amine;(3S)-selenolan-3-amine;6-N-[(3S)-selenolan-3-yl]-2-N-(4-selenomorpholin-4-ylphenyl)-7H-purine-2,6-diamine;4-selenomorpholin-4-ylaniline;hydrochloride?
The InChIKey is SNWNZMFBQMICOX-ZBXLOIRXSA-N. The full InChI is InChI=1S/C19H23N7Se2.C10H14N2Se.C9H10FN5Se.C5H2ClFN4.C4H9NSe.ClH/c1-3-15(26-6-9-27-10-7-26)4-2-13(1)23-19-24-17-16(20-12-21-17)18(25-19)22-14-5-8-28-11-14;11-9-1-3-10(4-2-9)12-5-7-13-8-6-12;10-9-14-7-6(11-4-12-7)8(15-9)13-5-1-2-16-3-5;6-3-2-4(9-1-8-2)11-5(7)10-3;5-4-1-2-6-3-4;/h1-4,12,14H,5-11H2,(H3,20,21,22,23,24,25);1-4H,5-8,11H2;4-5H,1-3H2,(H2,11,12,13,14,15);1H,(H,8,9,10,11);4H,1-3,5H2;1H/t14-;;5-;;4-;/m0.0.0./s1.
What are the key properties of 6-chloro-2-fluoro-7H-purine;2-fluoro-N-[(3S)-selenolan-3-yl]-7H-purin-6-amine;(3S)-selenolan-3-amine;6-N-[(3S)-selenolan-3-yl]-2-N-(4-selenomorpholin-4-ylphenyl)-7H-purine-2,6-diamine;4-selenomorpholin-4-ylaniline;hydrochloride?
6-chloro-2-fluoro-7H-purine;2-fluoro-N-[(3S)-selenolan-3-yl]-7H-purin-6-amine;(3S)-selenolan-3-amine;6-N-[(3S)-selenolan-3-yl]-2-N-(4-selenomorpholin-4-ylphenyl)-7H-purine-2,6-diamine;4-selenomorpholin-4-ylaniline;hydrochloride has a molecular weight of 1393.82 g/mol, XLogP of 7.85, 8 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-fluoro-7H-purine;2-fluoro-N-[(3S)-selenolan-3-yl]-7H-purin-6-amine;(3S)-selenolan-3-amine;6-N-[(3S)-selenolan-3-yl]-2-N-(4-selenomorpholin-4-ylphenyl)-7H-purine-2,6-diamine;4-selenomorpholin-4-ylaniline;hydrochloride is sourced from PubChem (CID 158004968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).