N-[3-[6-amino-2-(4-pyridin-3-yloxyanilino)purin-9-yl]phenyl]prop-2-enamide

C25H20N8O2 — CID 118420935

IUPACN-[3-[6-amino-2-(4-pyridin-3-yloxyanilino)purin-9-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2cnc3c(N)nc(Nc4ccc(Oc5cccnc5)cc4)nc32)c1
InChIInChI=1S/C25H20N8O2/c1-2-21(34)29-17-5-3-6-18(13-17)33-15-28-22-23(26)31-25(32-24(22)33)30-16-8-10-19(11-9-16)35-20-7-4-12-27-14-20/h2-15H,1H2,(H,29,34)(H3,26,30,31,32)
InChIKeyVFVRVQQNRDRRKN-UHFFFAOYSA-N
MW464.49 g/mol
LogP4.45
Rot. Bonds7

About N-[3-[6-amino-2-(4-pyridin-3-yloxyanilino)purin-9-yl]phenyl]prop-2-enamide

N-[3-[6-amino-2-(4-pyridin-3-yloxyanilino)purin-9-yl]phenyl]prop-2-enamide (PubChem CID 118420935) has the molecular formula C25H20N8O2 and a molecular weight of 464.49 g/mol. Its IUPAC name is N-[3-[6-amino-2-(4-pyridin-3-yloxyanilino)purin-9-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[6-amino-2-(4-pyridin-3-yloxyanilino)purin-9-yl]phenyl]prop-2-enamide
PubChem CID118420935
Molecular FormulaC25H20N8O2
Molecular Weight464.49 g/mol
Exact Mass464.17
IUPAC NameN-[3-[6-amino-2-(4-pyridin-3-yloxyanilino)purin-9-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2cnc3c(N)nc(Nc4ccc(Oc5cccnc5)cc4)nc32)c1
InChIInChI=1S/C25H20N8O2/c1-2-21(34)29-17-5-3-6-18(13-17)33-15-28-22-23(26)31-25(32-24(22)33)30-16-8-10-19(11-9-16)35-20-7-4-12-27-14-20/h2-15H,1H2,(H,29,34)(H3,26,30,31,32)
InChIKeyVFVRVQQNRDRRKN-UHFFFAOYSA-N
XLogP4.45
TPSA132.87 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[6-amino-2-[4-(trifluoromethoxy)anilino]purin-9-yl]phenyl]prop-2-enamide
CID 118421241
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-[6-(dibenzylamino)-2-(4-methoxyanilino)purin-9-yl]phenyl]prop-2-enamide
CID 118420566
N-[3-[6-amino-2-(4-methylsulfonylanilino)purin-9-yl]phenyl]-2-chloroacetamide
CID 118421069
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-[5-[6-amino-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]-2-fluorophenyl]prop-2-enamide
CID 118420633
N-[3-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 122474629
1-[(3S)-3-[6-amino-2-(4-phenoxyanilino)purin-9-yl]piperidin-1-yl]prop-2-en-1-one
CID 118420694
N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]prop-2-enamide
CID 122475454
9-phenyl-2-N-quinolin-6-ylpurine-2,6-diamine
CID 117093201
N-[3-(2-anilino-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)phenyl]prop-2-enamide
CID 44594119
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

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-amino-2-(4-pyridin-3-yloxyanilino)purin-9-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[6-amino-2-(4-pyridin-3-yloxyanilino)purin-9-yl]phenyl]prop-2-enamide (CID 118420935) is N-[3-[6-amino-2-(4-pyridin-3-yloxyanilino)purin-9-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[6-amino-2-(4-pyridin-3-yloxyanilino)purin-9-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[6-amino-2-(4-pyridin-3-yloxyanilino)purin-9-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-n2cnc3c(N)nc(Nc4ccc(Oc5cccnc5)cc4)nc32)c1.
What is the InChIKey of N-[3-[6-amino-2-(4-pyridin-3-yloxyanilino)purin-9-yl]phenyl]prop-2-enamide?
The InChIKey is VFVRVQQNRDRRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N8O2/c1-2-21(34)29-17-5-3-6-18(13-17)33-15-28-22-23(26)31-25(32-24(22)33)30-16-8-10-19(11-9-16)35-20-7-4-12-27-14-20/h2-15H,1H2,(H,29,34)(H3,26,30,31,32).
What are the key properties of N-[3-[6-amino-2-(4-pyridin-3-yloxyanilino)purin-9-yl]phenyl]prop-2-enamide?
N-[3-[6-amino-2-(4-pyridin-3-yloxyanilino)purin-9-yl]phenyl]prop-2-enamide has a molecular weight of 464.49 g/mol, XLogP of 4.45, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-amino-2-(4-pyridin-3-yloxyanilino)purin-9-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 118420935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).