(E)-N-[3-[6-(dibenzylamino)-2-[4-(2-methoxyethoxy)anilino]purin-9-yl]phenyl]but-2-enamide

C38H37N7O3 — CID 118420692

IUPAC(E)-N-[3-[6-(dibenzylamino)-2-[4-(2-methoxyethoxy)anilino]purin-9-yl]phenyl]but-2-enamide
SMILESC/C=C/C(=O)Nc1cccc(-n2cnc3c(N(Cc4ccccc4)Cc4ccccc4)nc(Nc4ccc(OCCOC)cc4)nc32)c1
InChIInChI=1S/C38H37N7O3/c1-3-11-34(46)40-31-16-10-17-32(24-31)45-27-39-35-36(44(25-28-12-6-4-7-13-28)26-29-14-8-5-9-15-29)42-38(43-37(35)45)41-30-18-20-33(21-19-30)48-23-22-47-2/h3-21,24,27H,22-23,25-26H2,1-2H3,(H,40,46)(H,41,42,43)/b11-3+
InChIKeyAUHAYHXTQGHKFT-QDEBKDIKSA-N
MW639.76 g/mol
LogP7.31
Rot. Bonds14

About (E)-N-[3-[6-(dibenzylamino)-2-[4-(2-methoxyethoxy)anilino]purin-9-yl]phenyl]but-2-enamide

(E)-N-[3-[6-(dibenzylamino)-2-[4-(2-methoxyethoxy)anilino]purin-9-yl]phenyl]but-2-enamide (PubChem CID 118420692) has the molecular formula C38H37N7O3 and a molecular weight of 639.76 g/mol. Its IUPAC name is (E)-N-[3-[6-(dibenzylamino)-2-[4-(2-methoxyethoxy)anilino]purin-9-yl]phenyl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[6-(dibenzylamino)-2-[4-(2-methoxyethoxy)anilino]purin-9-yl]phenyl]but-2-enamide
PubChem CID118420692
Molecular FormulaC38H37N7O3
Molecular Weight639.76 g/mol
Exact Mass639.30
IUPAC Name(E)-N-[3-[6-(dibenzylamino)-2-[4-(2-methoxyethoxy)anilino]purin-9-yl]phenyl]but-2-enamide
SMILESC/C=C/C(=O)Nc1cccc(-n2cnc3c(N(Cc4ccccc4)Cc4ccccc4)nc(Nc4ccc(OCCOC)cc4)nc32)c1
InChIInChI=1S/C38H37N7O3/c1-3-11-34(46)40-31-16-10-17-32(24-31)45-27-39-35-36(44(25-28-12-6-4-7-13-28)26-29-14-8-5-9-15-29)42-38(43-37(35)45)41-30-18-20-33(21-19-30)48-23-22-47-2/h3-21,24,27H,22-23,25-26H2,1-2H3,(H,40,46)(H,41,42,43)/b11-3+
InChIKeyAUHAYHXTQGHKFT-QDEBKDIKSA-N
XLogP7.31
TPSA106.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.76
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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
9-(3-aminophenyl)-6-N,6-N-dibenzyl-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine
CID 118420629
9-(7-azaspiro[3.5]nonan-2-yl)-6-N,6-N-dibenzyl-2-N-[4-(2-methoxyethoxy)phenyl]purine-2,6-diamine;hydrochloride
CID 118420661
6-N,6-N-dibenzyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-(3-nitrophenyl)purine-2,6-diamine
CID 118426285
N-[3-[6-amino-2-(4-pyridin-3-yloxyanilino)purin-9-yl]phenyl]prop-2-enamide
CID 118420935
N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide
CID 126501952
N-[3-[6-(2-fluorophenyl)-2-[4-(2-methoxyethoxy)anilino]-7-oxopteridin-8-yl]phenyl]prop-2-enamide
CID 166625820
9-[(3-aminophenyl)methyl]-2-N-[4-(2-methoxyethoxy)phenyl]purine-2,6-diamine
CID 118421017
4-N,4-N-dibenzyl-6-N-[4-(2-methoxyethoxy)phenyl]pyrimidine-4,5,6-triamine
CID 141395582
4-(2-methoxyethoxy)-N-phenylaniline
CID 54357885

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[6-(dibenzylamino)-2-[4-(2-methoxyethoxy)anilino]purin-9-yl]phenyl]but-2-enamide?
The IUPAC name of (E)-N-[3-[6-(dibenzylamino)-2-[4-(2-methoxyethoxy)anilino]purin-9-yl]phenyl]but-2-enamide (CID 118420692) is (E)-N-[3-[6-(dibenzylamino)-2-[4-(2-methoxyethoxy)anilino]purin-9-yl]phenyl]but-2-enamide.
What is the SMILES notation for (E)-N-[3-[6-(dibenzylamino)-2-[4-(2-methoxyethoxy)anilino]purin-9-yl]phenyl]but-2-enamide?
The canonical SMILES for (E)-N-[3-[6-(dibenzylamino)-2-[4-(2-methoxyethoxy)anilino]purin-9-yl]phenyl]but-2-enamide is C/C=C/C(=O)Nc1cccc(-n2cnc3c(N(Cc4ccccc4)Cc4ccccc4)nc(Nc4ccc(OCCOC)cc4)nc32)c1.
What is the InChIKey of (E)-N-[3-[6-(dibenzylamino)-2-[4-(2-methoxyethoxy)anilino]purin-9-yl]phenyl]but-2-enamide?
The InChIKey is AUHAYHXTQGHKFT-QDEBKDIKSA-N. The full InChI is InChI=1S/C38H37N7O3/c1-3-11-34(46)40-31-16-10-17-32(24-31)45-27-39-35-36(44(25-28-12-6-4-7-13-28)26-29-14-8-5-9-15-29)42-38(43-37(35)45)41-30-18-20-33(21-19-30)48-23-22-47-2/h3-21,24,27H,22-23,25-26H2,1-2H3,(H,40,46)(H,41,42,43)/b11-3+.
What are the key properties of (E)-N-[3-[6-(dibenzylamino)-2-[4-(2-methoxyethoxy)anilino]purin-9-yl]phenyl]but-2-enamide?
(E)-N-[3-[6-(dibenzylamino)-2-[4-(2-methoxyethoxy)anilino]purin-9-yl]phenyl]but-2-enamide has a molecular weight of 639.76 g/mol, XLogP of 7.31, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[6-(dibenzylamino)-2-[4-(2-methoxyethoxy)anilino]purin-9-yl]phenyl]but-2-enamide is sourced from PubChem (CID 118420692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).