1-[3-[6-(benzylamino)-2-[4-(2-methoxyethoxy)anilino]purin-9-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one

C32H40N8O3 — CID 123752817

IUPAC1-[3-[6-(benzylamino)-2-[4-(2-methoxyethoxy)anilino]purin-9-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
SMILESCOCCOc1ccc(Nc2nc(NCc3ccccc3)c3ncn(C4CCCN(C(=O)C=CCN(C)C)C4)c3n2)cc1
InChIInChI=1S/C32H40N8O3/c1-38(2)17-8-12-28(41)39-18-7-11-26(22-39)40-23-34-29-30(33-21-24-9-5-4-6-10-24)36-32(37-31(29)40)35-25-13-15-27(16-14-25)43-20-19-42-3/h4-6,8-10,12-16,23,26H,7,11,17-22H2,1-3H3,(H2,33,35,36,37)
InChIKeyYEESAMLPENJFIG-UHFFFAOYSA-N
MW584.73 g/mol
LogP4.49
Rot. Bonds13

About 1-[3-[6-(benzylamino)-2-[4-(2-methoxyethoxy)anilino]purin-9-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one

1-[3-[6-(benzylamino)-2-[4-(2-methoxyethoxy)anilino]purin-9-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one (PubChem CID 123752817) has the molecular formula C32H40N8O3 and a molecular weight of 584.73 g/mol. Its IUPAC name is 1-[3-[6-(benzylamino)-2-[4-(2-methoxyethoxy)anilino]purin-9-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one.

Molecular Properties

Compound Name1-[3-[6-(benzylamino)-2-[4-(2-methoxyethoxy)anilino]purin-9-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
PubChem CID123752817
Molecular FormulaC32H40N8O3
Molecular Weight584.73 g/mol
Exact Mass584.32
IUPAC Name1-[3-[6-(benzylamino)-2-[4-(2-methoxyethoxy)anilino]purin-9-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
SMILESCOCCOc1ccc(Nc2nc(NCc3ccccc3)c3ncn(C4CCCN(C(=O)C=CCN(C)C)C4)c3n2)cc1
InChIInChI=1S/C32H40N8O3/c1-38(2)17-8-12-28(41)39-18-7-11-26(22-39)40-23-34-29-30(33-21-24-9-5-4-6-10-24)36-32(37-31(29)40)35-25-13-15-27(16-14-25)43-20-19-42-3/h4-6,8-10,12-16,23,26H,7,11,17-22H2,1-3H3,(H2,33,35,36,37)
InChIKeyYEESAMLPENJFIG-UHFFFAOYSA-N
XLogP4.49
TPSA109.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.73
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

(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
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
tert-butyl 3-[6-(benzylamino)-2-[3-(2-methoxyethoxy)anilino]purin-9-yl]piperidine-1-carboxylate
CID 118420742
tert-butyl (3S)-3-[6-(benzylamino)-2-(4-phenoxyanilino)purin-9-yl]piperidine-1-carboxylate
CID 118420794
1-[3-[6-(benzylamino)-2-[4-(2-morpholin-4-ylethylamino)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one
CID 144937279
6-N-benzyl-2-N-[4-(2-morpholin-4-ylethoxy)phenyl]-9-(1-prop-2-enimidoylpiperidin-3-yl)purine-2,6-diamine
CID 123813071
6-N-benzyl-2-N-[3-(2-methoxyethoxy)phenyl]-9-[(3S)-piperidin-3-yl]purine-2,6-diamine
CID 118420711
1-[(3S)-3-[6-amino-2-(4-phenoxyanilino)purin-9-yl]piperidin-1-yl]prop-2-en-1-one
CID 118420694
(3S)-3-[6-amino-2-[4-(2-methoxyethoxy)anilino]purin-9-yl]piperidine-1-carbonitrile
CID 118420552
9-cyclobutyl-2-N,6-N-bis[(4-methoxyphenyl)methyl]purine-2,6-diamine
CID 11762052
6-N-benzyl-2-N-[4-(3-methoxypropoxy)phenyl]-7H-purine-2,6-diamine;1-piperidin-1-ylprop-2-en-1-one
CID 144937307
5-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-methylamino]-3-(4-phenoxyanilino)pyrazine-2-carboxamide
CID 118114889

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-(benzylamino)-2-[4-(2-methoxyethoxy)anilino]purin-9-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one?
The IUPAC name of 1-[3-[6-(benzylamino)-2-[4-(2-methoxyethoxy)anilino]purin-9-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one (CID 123752817) is 1-[3-[6-(benzylamino)-2-[4-(2-methoxyethoxy)anilino]purin-9-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one.
What is the SMILES notation for 1-[3-[6-(benzylamino)-2-[4-(2-methoxyethoxy)anilino]purin-9-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one?
The canonical SMILES for 1-[3-[6-(benzylamino)-2-[4-(2-methoxyethoxy)anilino]purin-9-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one is COCCOc1ccc(Nc2nc(NCc3ccccc3)c3ncn(C4CCCN(C(=O)C=CCN(C)C)C4)c3n2)cc1.
What is the InChIKey of 1-[3-[6-(benzylamino)-2-[4-(2-methoxyethoxy)anilino]purin-9-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one?
The InChIKey is YEESAMLPENJFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N8O3/c1-38(2)17-8-12-28(41)39-18-7-11-26(22-39)40-23-34-29-30(33-21-24-9-5-4-6-10-24)36-32(37-31(29)40)35-25-13-15-27(16-14-25)43-20-19-42-3/h4-6,8-10,12-16,23,26H,7,11,17-22H2,1-3H3,(H2,33,35,36,37).
What are the key properties of 1-[3-[6-(benzylamino)-2-[4-(2-methoxyethoxy)anilino]purin-9-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one?
1-[3-[6-(benzylamino)-2-[4-(2-methoxyethoxy)anilino]purin-9-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one has a molecular weight of 584.73 g/mol, XLogP of 4.49, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-(benzylamino)-2-[4-(2-methoxyethoxy)anilino]purin-9-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 123752817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).