(1Z,3E)-3-(9-ethyl-6-morpholin-4-yl-8-pyridin-4-ylpurin-2-yl)-1-phenylbuta-1,3-diene-1,4-diamine

C26H28N8O — CID 168921334

IUPAC(1Z,3E)-3-(9-ethyl-6-morpholin-4-yl-8-pyridin-4-ylpurin-2-yl)-1-phenylbuta-1,3-diene-1,4-diamine
SMILESCCn1c(-c2ccncc2)nc2c(N3CCOCC3)nc(C(/C=C(\N)c3ccccc3)=C/N)nc21
InChIInChI=1S/C26H28N8O/c1-2-34-24(19-8-10-29-11-9-19)30-22-25(33-12-14-35-15-13-33)31-23(32-26(22)34)20(17-27)16-21(28)18-6-4-3-5-7-18/h3-11,16-17H,2,12-15,27-28H2,1H3/b20-17+,21-16-
InChIKeyCJVWJNJDPXFEAQ-OHDIYIDUSA-N
MW468.57 g/mol
LogP3.04
Rot. Bonds6

About (1Z,3E)-3-(9-ethyl-6-morpholin-4-yl-8-pyridin-4-ylpurin-2-yl)-1-phenylbuta-1,3-diene-1,4-diamine

(1Z,3E)-3-(9-ethyl-6-morpholin-4-yl-8-pyridin-4-ylpurin-2-yl)-1-phenylbuta-1,3-diene-1,4-diamine (PubChem CID 168921334) has the molecular formula C26H28N8O and a molecular weight of 468.57 g/mol. Its IUPAC name is (1Z,3E)-3-(9-ethyl-6-morpholin-4-yl-8-pyridin-4-ylpurin-2-yl)-1-phenylbuta-1,3-diene-1,4-diamine.

Molecular Properties

Compound Name(1Z,3E)-3-(9-ethyl-6-morpholin-4-yl-8-pyridin-4-ylpurin-2-yl)-1-phenylbuta-1,3-diene-1,4-diamine
PubChem CID168921334
Molecular FormulaC26H28N8O
Molecular Weight468.57 g/mol
Exact Mass468.24
IUPAC Name(1Z,3E)-3-(9-ethyl-6-morpholin-4-yl-8-pyridin-4-ylpurin-2-yl)-1-phenylbuta-1,3-diene-1,4-diamine
SMILESCCn1c(-c2ccncc2)nc2c(N3CCOCC3)nc(C(/C=C(\N)c3ccccc3)=C/N)nc21
InChIInChI=1S/C26H28N8O/c1-2-34-24(19-8-10-29-11-9-19)30-22-25(33-12-14-35-15-13-33)31-23(32-26(22)34)20(17-27)16-21(28)18-6-4-3-5-7-18/h3-11,16-17H,2,12-15,27-28H2,1H3/b20-17+,21-16-
InChIKeyCJVWJNJDPXFEAQ-OHDIYIDUSA-N
XLogP3.04
TPSA121.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1Z,3E)-3-(9-ethyl-6-morpholin-4-yl-8-pyridin-4-ylpurin-2-yl)-1-phenylbuta-1,3-diene-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-ethyl-6-morpholin-4-yl-8-pyridin-4-ylpurine-2-carboxylic acid
CID 168920808
4-[9-ethyl-2-(4-phenylpyridazin-3-yl)-8-pyridin-4-ylpurin-6-yl]morpholine
CID 168921480
4-[9-ethyl-2-(6-methyl-5-phenylpyridazin-3-yl)-8-pyridin-4-ylpurin-6-yl]morpholine
CID 168921146
4-[9-ethyl-2-(1H-indazol-4-yl)-8-pyridin-4-ylpurin-6-yl]morpholine
CID 168920804
9-ethyl-6-piperidin-1-yl-8-pyridin-4-ylpurin-2-amine
CID 168921464
N'-hydroxy-9-methyl-6-morpholin-4-yl-8-pyridin-4-ylpurine-2-carboximidamide
CID 162379149
4-[9-ethyl-2-(4-methoxypyrazol-1-yl)-8-pyridin-4-ylpurin-6-yl]morpholine
CID 168921657
1-[1-(9-ethyl-6-morpholin-4-yl-8-pyridin-4-ylpurin-2-yl)pyrazol-4-yl]cyclobutan-1-ol
CID 168921646
4-[9-ethyl-2-[3-(oxan-4-yl)pyrazol-1-yl]-8-pyridin-4-ylpurin-6-yl]morpholine
CID 168920984
4-[9-ethyl-2-(5-methylindazol-1-yl)-8-pyridin-4-ylpurin-6-yl]morpholine
CID 168921287
4-[2-chloro-9-(methylsulfonylmethyl)-8-pyridin-4-ylpurin-6-yl]morpholine
CID 168921437
4-[2-(1-ethylpyrazol-3-yl)-9-methyl-8-pyridin-4-ylpurin-6-yl]morpholine
CID 168921077

Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-3-(9-ethyl-6-morpholin-4-yl-8-pyridin-4-ylpurin-2-yl)-1-phenylbuta-1,3-diene-1,4-diamine?
The IUPAC name of (1Z,3E)-3-(9-ethyl-6-morpholin-4-yl-8-pyridin-4-ylpurin-2-yl)-1-phenylbuta-1,3-diene-1,4-diamine (CID 168921334) is (1Z,3E)-3-(9-ethyl-6-morpholin-4-yl-8-pyridin-4-ylpurin-2-yl)-1-phenylbuta-1,3-diene-1,4-diamine.
What is the SMILES notation for (1Z,3E)-3-(9-ethyl-6-morpholin-4-yl-8-pyridin-4-ylpurin-2-yl)-1-phenylbuta-1,3-diene-1,4-diamine?
The canonical SMILES for (1Z,3E)-3-(9-ethyl-6-morpholin-4-yl-8-pyridin-4-ylpurin-2-yl)-1-phenylbuta-1,3-diene-1,4-diamine is CCn1c(-c2ccncc2)nc2c(N3CCOCC3)nc(C(/C=C(\N)c3ccccc3)=C/N)nc21.
What is the InChIKey of (1Z,3E)-3-(9-ethyl-6-morpholin-4-yl-8-pyridin-4-ylpurin-2-yl)-1-phenylbuta-1,3-diene-1,4-diamine?
The InChIKey is CJVWJNJDPXFEAQ-OHDIYIDUSA-N. The full InChI is InChI=1S/C26H28N8O/c1-2-34-24(19-8-10-29-11-9-19)30-22-25(33-12-14-35-15-13-33)31-23(32-26(22)34)20(17-27)16-21(28)18-6-4-3-5-7-18/h3-11,16-17H,2,12-15,27-28H2,1H3/b20-17+,21-16-.
What are the key properties of (1Z,3E)-3-(9-ethyl-6-morpholin-4-yl-8-pyridin-4-ylpurin-2-yl)-1-phenylbuta-1,3-diene-1,4-diamine?
(1Z,3E)-3-(9-ethyl-6-morpholin-4-yl-8-pyridin-4-ylpurin-2-yl)-1-phenylbuta-1,3-diene-1,4-diamine has a molecular weight of 468.57 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-3-(9-ethyl-6-morpholin-4-yl-8-pyridin-4-ylpurin-2-yl)-1-phenylbuta-1,3-diene-1,4-diamine is sourced from PubChem (CID 168921334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).