6-amino-2-(butylamino)-9-[(4-chloro-3-nitrophenyl)methyl]-7H-purin-8-one;6-amino-2-(butylamino)-9-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methyl]-7H-purin-8-one;2-N-butyl-7H-purine-2,6-diamine

C46H61ClN22O6 — CID 158505211

IUPAC6-amino-2-(butylamino)-9-[(4-chloro-3-nitrophenyl)methyl]-7H-purin-8-one;6-amino-2-(butylamino)-9-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methyl]-7H-purin-8-one;2-N-butyl-7H-purine-2,6-diamine
SMILESCCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(Cl)c([N+](=O)[O-])c3)c2n1.CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(N4CCN(C)CC4)c([N+](=O)[O-])c3)c2n1.CCCCNc1nc(N)c2[nH]cnc2n1
InChIInChI=1S/C21H29N9O3.C16H18ClN7O3.C9H14N6/c1-3-4-7-23-20-25-18(22)17-19(26-20)29(21(31)24-17)13-14-5-6-15(16(12-14)30(32)33)28-10-8-27(2)9-11-28;1-2-3-6-19-15-21-13(18)12-14(22-15)23(16(25)20-12)8-9-4-5-10(17)11(7-9)24(26)27;1-2-3-4-11-9-14-7(10)6-8(15-9)13-5-12-6/h5-6,12H,3-4,7-11,13H2,1-2H3,(H,24,31)(H3,22,23,25,26);4-5,7H,2-3,6,8H2,1H3,(H,20,25)(H3,18,19,21,22);5H,2-4H2,1H3,(H4,10,11,12,13,14,15)
InChIKeyHKJOVSATYANKNU-UHFFFAOYSA-N
MW1053.59 g/mol
LogP5.29
Rot. Bonds19

About 6-amino-2-(butylamino)-9-[(4-chloro-3-nitrophenyl)methyl]-7H-purin-8-one;6-amino-2-(butylamino)-9-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methyl]-7H-purin-8-one;2-N-butyl-7H-purine-2,6-diamine

6-amino-2-(butylamino)-9-[(4-chloro-3-nitrophenyl)methyl]-7H-purin-8-one;6-amino-2-(butylamino)-9-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methyl]-7H-purin-8-one;2-N-butyl-7H-purine-2,6-diamine (PubChem CID 158505211) has the molecular formula C46H61ClN22O6 and a molecular weight of 1053.59 g/mol. Its IUPAC name is 6-amino-2-(butylamino)-9-[(4-chloro-3-nitrophenyl)methyl]-7H-purin-8-one;6-amino-2-(butylamino)-9-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methyl]-7H-purin-8-one;2-N-butyl-7H-purine-2,6-diamine.

Molecular Properties

Compound Name6-amino-2-(butylamino)-9-[(4-chloro-3-nitrophenyl)methyl]-7H-purin-8-one;6-amino-2-(butylamino)-9-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methyl]-7H-purin-8-one;2-N-butyl-7H-purine-2,6-diamine
PubChem CID158505211
Molecular FormulaC46H61ClN22O6
Molecular Weight1053.59 g/mol
Exact Mass1052.48
IUPAC Name6-amino-2-(butylamino)-9-[(4-chloro-3-nitrophenyl)methyl]-7H-purin-8-one;6-amino-2-(butylamino)-9-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methyl]-7H-purin-8-one;2-N-butyl-7H-purine-2,6-diamine
SMILESCCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(Cl)c([N+](=O)[O-])c3)c2n1.CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(N4CCN(C)CC4)c([N+](=O)[O-])c3)c2n1.CCCCNc1nc(N)c2[nH]cnc2n1
InChIInChI=1S/C21H29N9O3.C16H18ClN7O3.C9H14N6/c1-3-4-7-23-20-25-18(22)17-19(26-20)29(21(31)24-17)13-14-5-6-15(16(12-14)30(32)33)28-10-8-27(2)9-11-28;1-2-3-6-19-15-21-13(18)12-14(22-15)23(16(25)20-12)8-9-4-5-10(17)11(7-9)24(26)27;1-2-3-4-11-9-14-7(10)6-8(15-9)13-5-12-6/h5-6,12H,3-4,7-11,13H2,1-2H3,(H,24,31)(H3,22,23,25,26);4-5,7H,2-3,6,8H2,1H3,(H,20,25)(H3,18,19,21,22);5H,2-4H2,1H3,(H4,10,11,12,13,14,15)
InChIKeyHKJOVSATYANKNU-UHFFFAOYSA-N
XLogP5.29
TPSA388.51 Ų
H-Bond Donors9
H-Bond Acceptors23
Rotatable Bonds19
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001053.59
LogP ≤ 55.29
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-amino-9-[[3-amino-4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-(butylamino)-7H-purin-8-one;6-amino-2-(butylamino)-9-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methyl]-7H-purin-8-one
CID 158050561
1H-benzimidazole;2-(benzimidazol-1-yl)-5-nitro-N-(oxan-4-yl)-6-phenylpyrimidin-4-amine;2-(benzimidazol-1-yl)-9-(oxan-4-yl)-6-phenyl-7H-purin-8-one;2-chloro-5-nitro-N-(oxan-4-yl)-6-phenylpyrimidin-4-amine;2,4-dichloro-5-nitro-6-phenylpyrimidine;oxan-4-amine
CID 158319516
1H-benzimidazole;2-(benzimidazol-1-yl)-5-nitro-N-(oxan-4-yl)-6-phenylpyrimidin-4-amine;2-(benzimidazol-1-yl)-9-(oxan-4-yl)-6-phenyl-7H-purin-8-one;2-chloro-6-cyclohexa-2,4-dien-1-yl-5-nitro-N-(oxan-4-yl)pyrimidin-4-amine;2,4-dichloro-5-nitro-6-phenylpyrimidine;oxan-4-amine
CID 159560311
4-amino-2-(butylamino)-7-[(4-chloro-3-nitrophenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-2-(butylamino)-7-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-N-butyl-7H-purine-2,6-diamine
CID 160631306
4-chloro-2-(4-nitrophenyl)-1H-imidazo[4,5-c]pyridine;2-chloropyridine-3,4-diamine;4-[4-(4-methylimidazol-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]aniline
CID 160943669
N-(4-chlorophenyl)-4-[6-(2-ethylhexylamino)-9-[(4-nitrophenyl)methyl]purin-2-yl]piperazine-1-carboxamide
CID 23739531
4-[6-[(2-chlorophenyl)methylamino]-9-[(4-nitrophenyl)methyl]purin-2-yl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 23740320
4-[6-[(2-chlorophenyl)methylamino]-9-[(4-nitrophenyl)methyl]purin-2-yl]-N-ethylpiperazine-1-carboxamide
CID 23937772
N-(3-chlorophenyl)-4-[6-(2-ethylhexylamino)-9-[(4-nitrophenyl)methyl]purin-2-yl]piperazine-1-carboxamide
CID 24100544
4-[6-[(2-chlorophenyl)methylamino]-9-[(4-nitrophenyl)methyl]purin-2-yl]-N-cyclohexylpiperazine-1-carboxamide
CID 24105254

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(butylamino)-9-[(4-chloro-3-nitrophenyl)methyl]-7H-purin-8-one;6-amino-2-(butylamino)-9-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methyl]-7H-purin-8-one;2-N-butyl-7H-purine-2,6-diamine?
The IUPAC name of 6-amino-2-(butylamino)-9-[(4-chloro-3-nitrophenyl)methyl]-7H-purin-8-one;6-amino-2-(butylamino)-9-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methyl]-7H-purin-8-one;2-N-butyl-7H-purine-2,6-diamine (CID 158505211) is 6-amino-2-(butylamino)-9-[(4-chloro-3-nitrophenyl)methyl]-7H-purin-8-one;6-amino-2-(butylamino)-9-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methyl]-7H-purin-8-one;2-N-butyl-7H-purine-2,6-diamine.
What is the SMILES notation for 6-amino-2-(butylamino)-9-[(4-chloro-3-nitrophenyl)methyl]-7H-purin-8-one;6-amino-2-(butylamino)-9-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methyl]-7H-purin-8-one;2-N-butyl-7H-purine-2,6-diamine?
The canonical SMILES for 6-amino-2-(butylamino)-9-[(4-chloro-3-nitrophenyl)methyl]-7H-purin-8-one;6-amino-2-(butylamino)-9-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methyl]-7H-purin-8-one;2-N-butyl-7H-purine-2,6-diamine is CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(Cl)c([N+](=O)[O-])c3)c2n1.CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(N4CCN(C)CC4)c([N+](=O)[O-])c3)c2n1.CCCCNc1nc(N)c2[nH]cnc2n1.
What is the InChIKey of 6-amino-2-(butylamino)-9-[(4-chloro-3-nitrophenyl)methyl]-7H-purin-8-one;6-amino-2-(butylamino)-9-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methyl]-7H-purin-8-one;2-N-butyl-7H-purine-2,6-diamine?
The InChIKey is HKJOVSATYANKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N9O3.C16H18ClN7O3.C9H14N6/c1-3-4-7-23-20-25-18(22)17-19(26-20)29(21(31)24-17)13-14-5-6-15(16(12-14)30(32)33)28-10-8-27(2)9-11-28;1-2-3-6-19-15-21-13(18)12-14(22-15)23(16(25)20-12)8-9-4-5-10(17)11(7-9)24(26)27;1-2-3-4-11-9-14-7(10)6-8(15-9)13-5-12-6/h5-6,12H,3-4,7-11,13H2,1-2H3,(H,24,31)(H3,22,23,25,26);4-5,7H,2-3,6,8H2,1H3,(H,20,25)(H3,18,19,21,22);5H,2-4H2,1H3,(H4,10,11,12,13,14,15).
What are the key properties of 6-amino-2-(butylamino)-9-[(4-chloro-3-nitrophenyl)methyl]-7H-purin-8-one;6-amino-2-(butylamino)-9-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methyl]-7H-purin-8-one;2-N-butyl-7H-purine-2,6-diamine?
6-amino-2-(butylamino)-9-[(4-chloro-3-nitrophenyl)methyl]-7H-purin-8-one;6-amino-2-(butylamino)-9-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methyl]-7H-purin-8-one;2-N-butyl-7H-purine-2,6-diamine has a molecular weight of 1053.59 g/mol, XLogP of 5.29, 19 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(butylamino)-9-[(4-chloro-3-nitrophenyl)methyl]-7H-purin-8-one;6-amino-2-(butylamino)-9-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methyl]-7H-purin-8-one;2-N-butyl-7H-purine-2,6-diamine is sourced from PubChem (CID 158505211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).