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

C34H27F2N7O — CID 118420642

IUPACN-[3-[6-(dibenzylamino)-2-(4-fluoroanilino)purin-9-yl]phenyl]-2-fluoroprop-2-enamide
SMILESC=C(F)C(=O)Nc1cccc(-n2cnc3c(N(Cc4ccccc4)Cc4ccccc4)nc(Nc4ccc(F)cc4)nc32)c1
InChIInChI=1S/C34H27F2N7O/c1-23(35)33(44)38-28-13-8-14-29(19-28)43-22-37-30-31(40-34(41-32(30)43)39-27-17-15-26(36)16-18-27)42(20-24-9-4-2-5-10-24)21-25-11-6-3-7-12-25/h2-19,22H,1,20-21H2,(H,38,44)(H,39,40,41)
InChIKeyCZYDUXHEMMLKSL-UHFFFAOYSA-N
MW587.63 g/mol
LogP7.33
Rot. Bonds10

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

N-[3-[6-(dibenzylamino)-2-(4-fluoroanilino)purin-9-yl]phenyl]-2-fluoroprop-2-enamide (PubChem CID 118420642) has the molecular formula C34H27F2N7O and a molecular weight of 587.63 g/mol. Its IUPAC name is N-[3-[6-(dibenzylamino)-2-(4-fluoroanilino)purin-9-yl]phenyl]-2-fluoroprop-2-enamide.

Molecular Properties

Compound NameN-[3-[6-(dibenzylamino)-2-(4-fluoroanilino)purin-9-yl]phenyl]-2-fluoroprop-2-enamide
PubChem CID118420642
Molecular FormulaC34H27F2N7O
Molecular Weight587.63 g/mol
Exact Mass587.22
IUPAC NameN-[3-[6-(dibenzylamino)-2-(4-fluoroanilino)purin-9-yl]phenyl]-2-fluoroprop-2-enamide
SMILESC=C(F)C(=O)Nc1cccc(-n2cnc3c(N(Cc4ccccc4)Cc4ccccc4)nc(Nc4ccc(F)cc4)nc32)c1
InChIInChI=1S/C34H27F2N7O/c1-23(35)33(44)38-28-13-8-14-29(19-28)43-22-37-30-31(40-34(41-32(30)43)39-27-17-15-26(36)16-18-27)42(20-24-9-4-2-5-10-24)21-25-11-6-3-7-12-25/h2-19,22H,1,20-21H2,(H,38,44)(H,39,40,41)
InChIKeyCZYDUXHEMMLKSL-UHFFFAOYSA-N
XLogP7.33
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.63
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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
(E)-N-[3-[6-(dibenzylamino)-2-[4-(2-methoxyethoxy)anilino]purin-9-yl]phenyl]but-2-enamide
CID 118420692
9-(3-aminophenyl)-6-N,6-N-dibenzyl-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine
CID 118420629
N-[3-[6-(dibenzylamino)-2-(3-methoxy-4-morpholin-4-ylanilino)purin-9-yl]phenyl]prop-2-enamide
CID 118426297
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-methylsulfonylanilino)purin-9-yl]phenyl]-2-chloroacetamide
CID 118421069
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-(4,4-difluoropiperidin-1-yl)phenyl]-9-(oxan-2-yl)purine-2,6-diamine
CID 118420771
6-N-benzyl-9-phenyl-2-N-pyridin-3-ylpurine-2,6-diamine
CID 117083688
N-[4-[[2-[3-(dimethylamino)anilino]-9-thiophen-3-ylpurin-6-yl]amino]phenyl]acetamide
CID 117080227
9-phenyl-2-N-quinolin-6-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117086378
9-phenyl-6-N-(pyridin-3-ylmethyl)-2-N-pyrimidin-2-ylpurine-2,6-diamine
CID 117080067

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(dibenzylamino)-2-(4-fluoroanilino)purin-9-yl]phenyl]-2-fluoroprop-2-enamide?
The IUPAC name of N-[3-[6-(dibenzylamino)-2-(4-fluoroanilino)purin-9-yl]phenyl]-2-fluoroprop-2-enamide (CID 118420642) is N-[3-[6-(dibenzylamino)-2-(4-fluoroanilino)purin-9-yl]phenyl]-2-fluoroprop-2-enamide.
What is the SMILES notation for N-[3-[6-(dibenzylamino)-2-(4-fluoroanilino)purin-9-yl]phenyl]-2-fluoroprop-2-enamide?
The canonical SMILES for N-[3-[6-(dibenzylamino)-2-(4-fluoroanilino)purin-9-yl]phenyl]-2-fluoroprop-2-enamide is C=C(F)C(=O)Nc1cccc(-n2cnc3c(N(Cc4ccccc4)Cc4ccccc4)nc(Nc4ccc(F)cc4)nc32)c1.
What is the InChIKey of N-[3-[6-(dibenzylamino)-2-(4-fluoroanilino)purin-9-yl]phenyl]-2-fluoroprop-2-enamide?
The InChIKey is CZYDUXHEMMLKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27F2N7O/c1-23(35)33(44)38-28-13-8-14-29(19-28)43-22-37-30-31(40-34(41-32(30)43)39-27-17-15-26(36)16-18-27)42(20-24-9-4-2-5-10-24)21-25-11-6-3-7-12-25/h2-19,22H,1,20-21H2,(H,38,44)(H,39,40,41).
What are the key properties of N-[3-[6-(dibenzylamino)-2-(4-fluoroanilino)purin-9-yl]phenyl]-2-fluoroprop-2-enamide?
N-[3-[6-(dibenzylamino)-2-(4-fluoroanilino)purin-9-yl]phenyl]-2-fluoroprop-2-enamide has a molecular weight of 587.63 g/mol, XLogP of 7.33, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(dibenzylamino)-2-(4-fluoroanilino)purin-9-yl]phenyl]-2-fluoroprop-2-enamide is sourced from PubChem (CID 118420642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).