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

C35H31N7O2 — CID 118420566

IUPACN-[3-[6-(dibenzylamino)-2-(4-methoxyanilino)purin-9-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2cnc3c(N(Cc4ccccc4)Cc4ccccc4)nc(Nc4ccc(OC)cc4)nc32)c1
InChIInChI=1S/C35H31N7O2/c1-3-31(43)37-28-15-10-16-29(21-28)42-24-36-32-33(39-35(40-34(32)42)38-27-17-19-30(44-2)20-18-27)41(22-25-11-6-4-7-12-25)23-26-13-8-5-9-14-26/h3-21,24H,1,22-23H2,2H3,(H,37,43)(H,38,39,40)
InChIKeyDFQYEZURCVPUAB-UHFFFAOYSA-N
MW581.68 g/mol
LogP6.90
Rot. Bonds11

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

N-[3-[6-(dibenzylamino)-2-(4-methoxyanilino)purin-9-yl]phenyl]prop-2-enamide (PubChem CID 118420566) has the molecular formula C35H31N7O2 and a molecular weight of 581.68 g/mol. Its IUPAC name is N-[3-[6-(dibenzylamino)-2-(4-methoxyanilino)purin-9-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[6-(dibenzylamino)-2-(4-methoxyanilino)purin-9-yl]phenyl]prop-2-enamide
PubChem CID118420566
Molecular FormulaC35H31N7O2
Molecular Weight581.68 g/mol
Exact Mass581.25
IUPAC NameN-[3-[6-(dibenzylamino)-2-(4-methoxyanilino)purin-9-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2cnc3c(N(Cc4ccccc4)Cc4ccccc4)nc(Nc4ccc(OC)cc4)nc32)c1
InChIInChI=1S/C35H31N7O2/c1-3-31(43)37-28-15-10-16-29(21-28)42-24-36-32-33(39-35(40-34(32)42)38-27-17-19-30(44-2)20-18-27)41(22-25-11-6-4-7-12-25)23-26-13-8-5-9-14-26/h3-21,24H,1,22-23H2,2H3,(H,37,43)(H,38,39,40)
InChIKeyDFQYEZURCVPUAB-UHFFFAOYSA-N
XLogP6.90
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.68
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(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-methoxy-4-morpholin-4-ylanilino)purin-9-yl]phenyl]prop-2-enamide
CID 118426297
N-[3-[6-(dibenzylamino)-2-(3,5-difluoro-4-morpholin-4-ylanilino)purin-9-yl]phenyl]prop-2-enamide
CID 118426308
N-[3-[6-(dibenzylamino)-2-(4-fluoroanilino)purin-9-yl]phenyl]-2-fluoroprop-2-enamide
CID 118420642
N-[3-[6-amino-2-[4-(trifluoromethoxy)anilino]purin-9-yl]phenyl]prop-2-enamide
CID 118421241
N-[3-[6-amino-2-(4-pyridin-3-yloxyanilino)purin-9-yl]phenyl]prop-2-enamide
CID 118420935
6-N,6-N-dibenzyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-(3-nitrophenyl)purine-2,6-diamine
CID 118426285
N-[3-(3-methoxyphenyl)benzimidazol-5-yl]prop-2-enamide
CID 11437815
N-[3-[6-amino-2-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]purin-9-yl]phenyl]prop-2-enamide
CID 118420789
9-(3-aminophenyl)-N-(4-phenoxyphenyl)purin-2-amine;tert-butyl N-[3-(2-chloropurin-9-yl)phenyl]carbamate;tert-butyl N-[3-[2-(4-phenoxyanilino)purin-9-yl]phenyl]carbamate;4-phenoxyaniline;N-[3-[2-(4-phenoxyanilino)purin-9-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride
CID 159551195
N-(3-methoxyphenyl)prop-2-enamide
CID 4069606
2-(3-methoxyanilino)-N-phenyl-4-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidine-5-carboxamide
CID 89432607

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(dibenzylamino)-2-(4-methoxyanilino)purin-9-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[6-(dibenzylamino)-2-(4-methoxyanilino)purin-9-yl]phenyl]prop-2-enamide (CID 118420566) is N-[3-[6-(dibenzylamino)-2-(4-methoxyanilino)purin-9-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[6-(dibenzylamino)-2-(4-methoxyanilino)purin-9-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[6-(dibenzylamino)-2-(4-methoxyanilino)purin-9-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-n2cnc3c(N(Cc4ccccc4)Cc4ccccc4)nc(Nc4ccc(OC)cc4)nc32)c1.
What is the InChIKey of N-[3-[6-(dibenzylamino)-2-(4-methoxyanilino)purin-9-yl]phenyl]prop-2-enamide?
The InChIKey is DFQYEZURCVPUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N7O2/c1-3-31(43)37-28-15-10-16-29(21-28)42-24-36-32-33(39-35(40-34(32)42)38-27-17-19-30(44-2)20-18-27)41(22-25-11-6-4-7-12-25)23-26-13-8-5-9-14-26/h3-21,24H,1,22-23H2,2H3,(H,37,43)(H,38,39,40).
What are the key properties of N-[3-[6-(dibenzylamino)-2-(4-methoxyanilino)purin-9-yl]phenyl]prop-2-enamide?
N-[3-[6-(dibenzylamino)-2-(4-methoxyanilino)purin-9-yl]phenyl]prop-2-enamide has a molecular weight of 581.68 g/mol, XLogP of 6.90, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(dibenzylamino)-2-(4-methoxyanilino)purin-9-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 118420566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).