N-[3-[6-(dibenzylamino)-2-(3-methoxy-4-morpholin-4-ylanilino)purin-9-yl]phenyl]prop-2-enamide

C39H38N8O3 — CID 118426297

IUPACN-[3-[6-(dibenzylamino)-2-(3-methoxy-4-morpholin-4-ylanilino)purin-9-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2cnc3c(N(Cc4ccccc4)Cc4ccccc4)nc(Nc4ccc(N5CCOCC5)c(OC)c4)nc32)c1
InChIInChI=1S/C39H38N8O3/c1-3-35(48)41-30-15-10-16-32(23-30)47-27-40-36-37(46(25-28-11-6-4-7-12-28)26-29-13-8-5-9-14-29)43-39(44-38(36)47)42-31-17-18-33(34(24-31)49-2)45-19-21-50-22-20-45/h3-18,23-24,27H,1,19-22,25-26H2,2H3,(H,41,48)(H,42,43,44)
InChIKeyNBTWTJWIRPHOMI-UHFFFAOYSA-N
MW666.79 g/mol
LogP6.74
Rot. Bonds12

About N-[3-[6-(dibenzylamino)-2-(3-methoxy-4-morpholin-4-ylanilino)purin-9-yl]phenyl]prop-2-enamide

N-[3-[6-(dibenzylamino)-2-(3-methoxy-4-morpholin-4-ylanilino)purin-9-yl]phenyl]prop-2-enamide (PubChem CID 118426297) has the molecular formula C39H38N8O3 and a molecular weight of 666.79 g/mol. Its IUPAC name is N-[3-[6-(dibenzylamino)-2-(3-methoxy-4-morpholin-4-ylanilino)purin-9-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[6-(dibenzylamino)-2-(3-methoxy-4-morpholin-4-ylanilino)purin-9-yl]phenyl]prop-2-enamide
PubChem CID118426297
Molecular FormulaC39H38N8O3
Molecular Weight666.79 g/mol
Exact Mass666.31
IUPAC NameN-[3-[6-(dibenzylamino)-2-(3-methoxy-4-morpholin-4-ylanilino)purin-9-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2cnc3c(N(Cc4ccccc4)Cc4ccccc4)nc(Nc4ccc(N5CCOCC5)c(OC)c4)nc32)c1
InChIInChI=1S/C39H38N8O3/c1-3-35(48)41-30-15-10-16-32(23-30)47-27-40-36-37(46(25-28-11-6-4-7-12-28)26-29-13-8-5-9-14-29)43-39(44-38(36)47)42-31-17-18-33(34(24-31)49-2)45-19-21-50-22-20-45/h3-18,23-24,27H,1,19-22,25-26H2,2H3,(H,41,48)(H,42,43,44)
InChIKeyNBTWTJWIRPHOMI-UHFFFAOYSA-N
XLogP6.74
TPSA109.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.79
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[3-[6-(dibenzylamino)-2-(3-methoxy-4-morpholin-4-ylanilino)purin-9-yl]phenyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[6-(dibenzylamino)-2-(4-methoxyanilino)purin-9-yl]phenyl]prop-2-enamide
CID 118420566
N-[3-[6-(dibenzylamino)-2-(3,5-difluoro-4-morpholin-4-ylanilino)purin-9-yl]phenyl]prop-2-enamide
CID 118426308
(E)-N-[3-[6-(dibenzylamino)-2-[4-(2-methoxyethoxy)anilino]purin-9-yl]phenyl]but-2-enamide
CID 118420692
N-[3-[6-(dibenzylamino)-2-(4-fluoroanilino)purin-9-yl]phenyl]-2-fluoroprop-2-enamide
CID 118420642
N-[3-[5-anilino-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-4-methoxyphenyl]prop-2-enamide
CID 118361750
6-N,6-N-dibenzyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-(3-nitrophenyl)purine-2,6-diamine
CID 118426285
6-N-(4-morpholin-4-ylphenyl)-9-phenyl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117092236
N-[3-[6-amino-2-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]purin-9-yl]phenyl]prop-2-enamide
CID 118420789
N-[3-[[2-[4-(4-ethylpiperazin-1-yl)-3-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 142373603
N-[3-[2-[3-chloro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 122474521
N-[3-[5-anilino-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361754
[5-[[5-chloro-4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl] dihydrogen phosphate
CID 118595902

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(dibenzylamino)-2-(3-methoxy-4-morpholin-4-ylanilino)purin-9-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[6-(dibenzylamino)-2-(3-methoxy-4-morpholin-4-ylanilino)purin-9-yl]phenyl]prop-2-enamide (CID 118426297) is N-[3-[6-(dibenzylamino)-2-(3-methoxy-4-morpholin-4-ylanilino)purin-9-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[6-(dibenzylamino)-2-(3-methoxy-4-morpholin-4-ylanilino)purin-9-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[6-(dibenzylamino)-2-(3-methoxy-4-morpholin-4-ylanilino)purin-9-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-n2cnc3c(N(Cc4ccccc4)Cc4ccccc4)nc(Nc4ccc(N5CCOCC5)c(OC)c4)nc32)c1.
What is the InChIKey of N-[3-[6-(dibenzylamino)-2-(3-methoxy-4-morpholin-4-ylanilino)purin-9-yl]phenyl]prop-2-enamide?
The InChIKey is NBTWTJWIRPHOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38N8O3/c1-3-35(48)41-30-15-10-16-32(23-30)47-27-40-36-37(46(25-28-11-6-4-7-12-28)26-29-13-8-5-9-14-29)43-39(44-38(36)47)42-31-17-18-33(34(24-31)49-2)45-19-21-50-22-20-45/h3-18,23-24,27H,1,19-22,25-26H2,2H3,(H,41,48)(H,42,43,44).
What are the key properties of N-[3-[6-(dibenzylamino)-2-(3-methoxy-4-morpholin-4-ylanilino)purin-9-yl]phenyl]prop-2-enamide?
N-[3-[6-(dibenzylamino)-2-(3-methoxy-4-morpholin-4-ylanilino)purin-9-yl]phenyl]prop-2-enamide has a molecular weight of 666.79 g/mol, XLogP of 6.74, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(dibenzylamino)-2-(3-methoxy-4-morpholin-4-ylanilino)purin-9-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 118426297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).