N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]prop-2-enamide

C25H26N8O — CID 122474157

IUPACN-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2cnc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c1
InChIInChI=1S/C25H26N8O/c1-3-23(34)28-19-5-4-6-21(15-19)33-17-27-22-16-26-25(30-24(22)33)29-18-7-9-20(10-8-18)32-13-11-31(2)12-14-32/h3-10,15-17H,1,11-14H2,2H3,(H,28,34)(H,26,29,30)
InChIKeyRLLHYPPCOXFSDP-UHFFFAOYSA-N
MW454.54 g/mol
LogP3.44
Rot. Bonds6

About N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]prop-2-enamide

N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]prop-2-enamide (PubChem CID 122474157) has the molecular formula C25H26N8O and a molecular weight of 454.54 g/mol. Its IUPAC name is N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]prop-2-enamide
PubChem CID122474157
Molecular FormulaC25H26N8O
Molecular Weight454.54 g/mol
Exact Mass454.22
IUPAC NameN-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2cnc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c1
InChIInChI=1S/C25H26N8O/c1-3-23(34)28-19-5-4-6-21(15-19)33-17-27-22-16-26-25(30-24(22)33)29-18-7-9-20(10-8-18)32-13-11-31(2)12-14-32/h3-10,15-17H,1,11-14H2,2H3,(H,28,34)(H,26,29,30)
InChIKeyRLLHYPPCOXFSDP-UHFFFAOYSA-N
XLogP3.44
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]prop-2-enamide (CID 122474157) is N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-n2cnc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c1.
What is the InChIKey of N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]prop-2-enamide?
The InChIKey is RLLHYPPCOXFSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8O/c1-3-23(34)28-19-5-4-6-21(15-19)33-17-27-22-16-26-25(30-24(22)33)29-18-7-9-20(10-8-18)32-13-11-31(2)12-14-32/h3-10,15-17H,1,11-14H2,2H3,(H,28,34)(H,26,29,30).
What are the key properties of N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]prop-2-enamide?
N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]prop-2-enamide has a molecular weight of 454.54 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 122474157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).