6-N,6-N-dibenzyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-(3-nitrophenyl)purine-2,6-diamine

C36H35N9O2 — CID 118426285

IUPAC6-N,6-N-dibenzyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-(3-nitrophenyl)purine-2,6-diamine
SMILESCN1CCN(c2ccc(Nc3nc(N(Cc4ccccc4)Cc4ccccc4)c4ncn(-c5cccc([N+](=O)[O-])c5)c4n3)cc2)CC1
InChIInChI=1S/C36H35N9O2/c1-41-19-21-42(22-20-41)30-17-15-29(16-18-30)38-36-39-34(43(24-27-9-4-2-5-10-27)25-28-11-6-3-7-12-28)33-35(40-36)44(26-37-33)31-13-8-14-32(23-31)45(46)47/h2-18,23,26H,19-22,24-25H2,1H3,(H,38,39,40)
InChIKeyQXFPTAXMXHUUMB-UHFFFAOYSA-N
MW625.74 g/mol
LogP6.43
Rot. Bonds10

About 6-N,6-N-dibenzyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-(3-nitrophenyl)purine-2,6-diamine

6-N,6-N-dibenzyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-(3-nitrophenyl)purine-2,6-diamine (PubChem CID 118426285) has the molecular formula C36H35N9O2 and a molecular weight of 625.74 g/mol. Its IUPAC name is 6-N,6-N-dibenzyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-(3-nitrophenyl)purine-2,6-diamine.

Molecular Properties

Compound Name6-N,6-N-dibenzyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-(3-nitrophenyl)purine-2,6-diamine
PubChem CID118426285
Molecular FormulaC36H35N9O2
Molecular Weight625.74 g/mol
Exact Mass625.29
IUPAC Name6-N,6-N-dibenzyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-(3-nitrophenyl)purine-2,6-diamine
SMILESCN1CCN(c2ccc(Nc3nc(N(Cc4ccccc4)Cc4ccccc4)c4ncn(-c5cccc([N+](=O)[O-])c5)c4n3)cc2)CC1
InChIInChI=1S/C36H35N9O2/c1-41-19-21-42(22-20-41)30-17-15-29(16-18-30)38-36-39-34(43(24-27-9-4-2-5-10-27)25-28-11-6-3-7-12-28)33-35(40-36)44(26-37-33)31-13-8-14-32(23-31)45(46)47/h2-18,23,26H,19-22,24-25H2,1H3,(H,38,39,40)
InChIKeyQXFPTAXMXHUUMB-UHFFFAOYSA-N
XLogP6.43
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.74
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

N-[3-[6-(dibenzylamino)-2-(4-methoxyanilino)purin-9-yl]phenyl]prop-2-enamide
CID 118420566
N-[3-[6-(dibenzylamino)-2-(4-fluoroanilino)purin-9-yl]phenyl]-2-fluoroprop-2-enamide
CID 118420642
N-[3-[6-(dibenzylamino)-2-(3-methoxy-4-morpholin-4-ylanilino)purin-9-yl]phenyl]prop-2-enamide
CID 118426297
(E)-N-[3-[6-(dibenzylamino)-2-[4-(2-methoxyethoxy)anilino]purin-9-yl]phenyl]but-2-enamide
CID 118420692
N-[3-[6-(dibenzylamino)-2-(3,5-difluoro-4-morpholin-4-ylanilino)purin-9-yl]phenyl]prop-2-enamide
CID 118426308
1-methyl-4-(3-nitrophenyl)piperazine;dihydrochloride
CID 77068306
9-cyclopentyl-8-N-(3-methylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,8-diamine;9-cyclopentyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-(3-nitrophenyl)purine-2,8-diamine
CID 157163357
6-N,6-N-dibenzyl-2-N-[4-(4,4-difluoropiperidin-1-yl)phenyl]-9-(oxan-2-yl)purine-2,6-diamine
CID 118420771
3-(3-nitrophenyl)imidazo[4,5-b]quinoxaline
CID 10356922
5-N-benzyl-5-N-methyl-3-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112949333
N-[3-[6-amino-2-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]purin-9-yl]phenyl]prop-2-enamide
CID 118420789
1-[(3-nitrophenyl)methyl]-4-phenylpiperazine
CID 765516

Frequently Asked Questions

What is the IUPAC name of 6-N,6-N-dibenzyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-(3-nitrophenyl)purine-2,6-diamine?
The IUPAC name of 6-N,6-N-dibenzyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-(3-nitrophenyl)purine-2,6-diamine (CID 118426285) is 6-N,6-N-dibenzyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-(3-nitrophenyl)purine-2,6-diamine.
What is the SMILES notation for 6-N,6-N-dibenzyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-(3-nitrophenyl)purine-2,6-diamine?
The canonical SMILES for 6-N,6-N-dibenzyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-(3-nitrophenyl)purine-2,6-diamine is CN1CCN(c2ccc(Nc3nc(N(Cc4ccccc4)Cc4ccccc4)c4ncn(-c5cccc([N+](=O)[O-])c5)c4n3)cc2)CC1.
What is the InChIKey of 6-N,6-N-dibenzyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-(3-nitrophenyl)purine-2,6-diamine?
The InChIKey is QXFPTAXMXHUUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N9O2/c1-41-19-21-42(22-20-41)30-17-15-29(16-18-30)38-36-39-34(43(24-27-9-4-2-5-10-27)25-28-11-6-3-7-12-28)33-35(40-36)44(26-37-33)31-13-8-14-32(23-31)45(46)47/h2-18,23,26H,19-22,24-25H2,1H3,(H,38,39,40).
What are the key properties of 6-N,6-N-dibenzyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-(3-nitrophenyl)purine-2,6-diamine?
6-N,6-N-dibenzyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-(3-nitrophenyl)purine-2,6-diamine has a molecular weight of 625.74 g/mol, XLogP of 6.43, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N,6-N-dibenzyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-(3-nitrophenyl)purine-2,6-diamine is sourced from PubChem (CID 118426285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).