6-N-benzyl-2-N-[4-(3-methoxypropoxy)phenyl]-7H-purine-2,6-diamine;1-piperidin-1-ylprop-2-en-1-one

C30H37N7O3 — CID 144937307

IUPAC6-N-benzyl-2-N-[4-(3-methoxypropoxy)phenyl]-7H-purine-2,6-diamine;1-piperidin-1-ylprop-2-en-1-one
SMILESC=CC(=O)N1CCCCC1.COCCCOc1ccc(Nc2nc(NCc3ccccc3)c3[nH]cnc3n2)cc1
InChIInChI=1S/C22H24N6O2.C8H13NO/c1-29-12-5-13-30-18-10-8-17(9-11-18)26-22-27-20(19-21(28-22)25-15-24-19)23-14-16-6-3-2-4-7-16;1-2-8(10)9-6-4-3-5-7-9/h2-4,6-11,15H,5,12-14H2,1H3,(H3,23,24,25,26,27,28);2H,1,3-7H2
InChIKeyFUAHEFKHUQKBSI-UHFFFAOYSA-N
MW543.67 g/mol
LogP5.31
Rot. Bonds11

About 6-N-benzyl-2-N-[4-(3-methoxypropoxy)phenyl]-7H-purine-2,6-diamine;1-piperidin-1-ylprop-2-en-1-one

6-N-benzyl-2-N-[4-(3-methoxypropoxy)phenyl]-7H-purine-2,6-diamine;1-piperidin-1-ylprop-2-en-1-one (PubChem CID 144937307) has the molecular formula C30H37N7O3 and a molecular weight of 543.67 g/mol. Its IUPAC name is 6-N-benzyl-2-N-[4-(3-methoxypropoxy)phenyl]-7H-purine-2,6-diamine;1-piperidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name6-N-benzyl-2-N-[4-(3-methoxypropoxy)phenyl]-7H-purine-2,6-diamine;1-piperidin-1-ylprop-2-en-1-one
PubChem CID144937307
Molecular FormulaC30H37N7O3
Molecular Weight543.67 g/mol
Exact Mass543.30
IUPAC Name6-N-benzyl-2-N-[4-(3-methoxypropoxy)phenyl]-7H-purine-2,6-diamine;1-piperidin-1-ylprop-2-en-1-one
SMILESC=CC(=O)N1CCCCC1.COCCCOc1ccc(Nc2nc(NCc3ccccc3)c3[nH]cnc3n2)cc1
InChIInChI=1S/C22H24N6O2.C8H13NO/c1-29-12-5-13-30-18-10-8-17(9-11-18)26-22-27-20(19-21(28-22)25-15-24-19)23-14-16-6-3-2-4-7-16;1-2-8(10)9-6-4-3-5-7-9/h2-4,6-11,15H,5,12-14H2,1H3,(H3,23,24,25,26,27,28);2H,1,3-7H2
InChIKeyFUAHEFKHUQKBSI-UHFFFAOYSA-N
XLogP5.31
TPSA117.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.67
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-N-benzyl-2-N-[3-(2-methoxyethoxy)phenyl]-7H-purine-2,6-diamine
CID 118426241
N-[6-(benzylamino)-7H-purin-2-yl]benzamide
CID 155563377
8-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]phenoxy]-1-hydroxyoctan-2-one
CID 159019262
1-[3-[6-(benzylamino)-2-[4-(2-methoxyethoxy)anilino]purin-9-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 123752817
(E)-1-[(3S)-3-[6-(benzylamino)-2-[4-(2-methoxyethoxy)anilino]purin-9-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 118420598
N-hydroxy-7-[4-[(6-piperidin-1-yl-7H-purin-2-yl)amino]phenoxy]heptanamide
CID 118515637
1-[(3S)-3-[6-(benzylamino)-2-[3-fluoro-4-(2-methoxyethoxy)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one
CID 118421149
N-benzyl-2-hydrazinyl-7H-purin-6-amine
CID 131856143
8-[4-[(6-benzyl-7H-purin-2-yl)amino]phenoxy]-1-hydroxyoctan-2-one;9-[4-[(6-benzyl-7H-purin-2-yl)amino]phenoxy]nonan-3-one
CID 160635598
N-hydroxy-5-[4-[[6-(pentan-2-ylamino)-7H-purin-2-yl]amino]phenoxy]pentanamide
CID 118518111
N-hydroxy-8-[4-[[6-(pentan-2-ylamino)-7H-purin-2-yl]amino]phenoxy]octanamide
CID 118518101
2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-(2-phenoxyethyl)-7H-purine-2,6-diamine
CID 117079140

Frequently Asked Questions

What is the IUPAC name of 6-N-benzyl-2-N-[4-(3-methoxypropoxy)phenyl]-7H-purine-2,6-diamine;1-piperidin-1-ylprop-2-en-1-one?
The IUPAC name of 6-N-benzyl-2-N-[4-(3-methoxypropoxy)phenyl]-7H-purine-2,6-diamine;1-piperidin-1-ylprop-2-en-1-one (CID 144937307) is 6-N-benzyl-2-N-[4-(3-methoxypropoxy)phenyl]-7H-purine-2,6-diamine;1-piperidin-1-ylprop-2-en-1-one.
What is the SMILES notation for 6-N-benzyl-2-N-[4-(3-methoxypropoxy)phenyl]-7H-purine-2,6-diamine;1-piperidin-1-ylprop-2-en-1-one?
The canonical SMILES for 6-N-benzyl-2-N-[4-(3-methoxypropoxy)phenyl]-7H-purine-2,6-diamine;1-piperidin-1-ylprop-2-en-1-one is C=CC(=O)N1CCCCC1.COCCCOc1ccc(Nc2nc(NCc3ccccc3)c3[nH]cnc3n2)cc1.
What is the InChIKey of 6-N-benzyl-2-N-[4-(3-methoxypropoxy)phenyl]-7H-purine-2,6-diamine;1-piperidin-1-ylprop-2-en-1-one?
The InChIKey is FUAHEFKHUQKBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2.C8H13NO/c1-29-12-5-13-30-18-10-8-17(9-11-18)26-22-27-20(19-21(28-22)25-15-24-19)23-14-16-6-3-2-4-7-16;1-2-8(10)9-6-4-3-5-7-9/h2-4,6-11,15H,5,12-14H2,1H3,(H3,23,24,25,26,27,28);2H,1,3-7H2.
What are the key properties of 6-N-benzyl-2-N-[4-(3-methoxypropoxy)phenyl]-7H-purine-2,6-diamine;1-piperidin-1-ylprop-2-en-1-one?
6-N-benzyl-2-N-[4-(3-methoxypropoxy)phenyl]-7H-purine-2,6-diamine;1-piperidin-1-ylprop-2-en-1-one has a molecular weight of 543.67 g/mol, XLogP of 5.31, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-benzyl-2-N-[4-(3-methoxypropoxy)phenyl]-7H-purine-2,6-diamine;1-piperidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 144937307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).