(E)-N-[3-[[9-ethyl-2-(4-ethylpiperazin-1-yl)purin-6-yl]amino]phenyl]-3-phenylprop-2-enamide

C28H32N8O — CID 162648970

IUPAC(E)-N-[3-[[9-ethyl-2-(4-ethylpiperazin-1-yl)purin-6-yl]amino]phenyl]-3-phenylprop-2-enamide
SMILESCCN1CCN(c2nc(Nc3cccc(NC(=O)/C=C/c4ccccc4)c3)c3ncn(CC)c3n2)CC1
InChIInChI=1S/C28H32N8O/c1-3-34-15-17-36(18-16-34)28-32-26(25-27(33-28)35(4-2)20-29-25)31-23-12-8-11-22(19-23)30-24(37)14-13-21-9-6-5-7-10-21/h5-14,19-20H,3-4,15-18H2,1-2H3,(H,30,37)(H,31,32,33)/b14-13+
InChIKeyRBHDABOEPHSECL-BUHFOSPRSA-N
MW496.62 g/mol
LogP4.38
Rot. Bonds8

About (E)-N-[3-[[9-ethyl-2-(4-ethylpiperazin-1-yl)purin-6-yl]amino]phenyl]-3-phenylprop-2-enamide

(E)-N-[3-[[9-ethyl-2-(4-ethylpiperazin-1-yl)purin-6-yl]amino]phenyl]-3-phenylprop-2-enamide (PubChem CID 162648970) has the molecular formula C28H32N8O and a molecular weight of 496.62 g/mol. Its IUPAC name is (E)-N-[3-[[9-ethyl-2-(4-ethylpiperazin-1-yl)purin-6-yl]amino]phenyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[[9-ethyl-2-(4-ethylpiperazin-1-yl)purin-6-yl]amino]phenyl]-3-phenylprop-2-enamide
PubChem CID162648970
Molecular FormulaC28H32N8O
Molecular Weight496.62 g/mol
Exact Mass496.27
IUPAC Name(E)-N-[3-[[9-ethyl-2-(4-ethylpiperazin-1-yl)purin-6-yl]amino]phenyl]-3-phenylprop-2-enamide
SMILESCCN1CCN(c2nc(Nc3cccc(NC(=O)/C=C/c4ccccc4)c3)c3ncn(CC)c3n2)CC1
InChIInChI=1S/C28H32N8O/c1-3-34-15-17-36(18-16-34)28-32-26(25-27(33-28)35(4-2)20-29-25)31-23-12-8-11-22(19-23)30-24(37)14-13-21-9-6-5-7-10-21/h5-14,19-20H,3-4,15-18H2,1-2H3,(H,30,37)(H,31,32,33)/b14-13+
InChIKeyRBHDABOEPHSECL-BUHFOSPRSA-N
XLogP4.38
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.62
LogP ≤ 54.38
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[[9-ethyl-2-(4-ethylpiperazin-1-yl)purin-6-yl]amino]phenyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[3-[[9-ethyl-2-(4-ethylpiperazin-1-yl)purin-6-yl]amino]phenyl]-3-phenylprop-2-enamide (CID 162648970) is (E)-N-[3-[[9-ethyl-2-(4-ethylpiperazin-1-yl)purin-6-yl]amino]phenyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[3-[[9-ethyl-2-(4-ethylpiperazin-1-yl)purin-6-yl]amino]phenyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[3-[[9-ethyl-2-(4-ethylpiperazin-1-yl)purin-6-yl]amino]phenyl]-3-phenylprop-2-enamide is CCN1CCN(c2nc(Nc3cccc(NC(=O)/C=C/c4ccccc4)c3)c3ncn(CC)c3n2)CC1.
What is the InChIKey of (E)-N-[3-[[9-ethyl-2-(4-ethylpiperazin-1-yl)purin-6-yl]amino]phenyl]-3-phenylprop-2-enamide?
The InChIKey is RBHDABOEPHSECL-BUHFOSPRSA-N. The full InChI is InChI=1S/C28H32N8O/c1-3-34-15-17-36(18-16-34)28-32-26(25-27(33-28)35(4-2)20-29-25)31-23-12-8-11-22(19-23)30-24(37)14-13-21-9-6-5-7-10-21/h5-14,19-20H,3-4,15-18H2,1-2H3,(H,30,37)(H,31,32,33)/b14-13+.
What are the key properties of (E)-N-[3-[[9-ethyl-2-(4-ethylpiperazin-1-yl)purin-6-yl]amino]phenyl]-3-phenylprop-2-enamide?
(E)-N-[3-[[9-ethyl-2-(4-ethylpiperazin-1-yl)purin-6-yl]amino]phenyl]-3-phenylprop-2-enamide has a molecular weight of 496.62 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[[9-ethyl-2-(4-ethylpiperazin-1-yl)purin-6-yl]amino]phenyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 162648970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).