5-[9-[(3E)-6-methylhepta-1,3,5-trien-4-yl]-2-morpholin-4-ylpurin-6-yl]pyrimidin-2-amine

C21H24N8O — CID 143785492

IUPAC5-[9-[(3E)-6-methylhepta-1,3,5-trien-4-yl]-2-morpholin-4-ylpurin-6-yl]pyrimidin-2-amine
SMILESC=C/C=C(\C=C(C)C)n1cnc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21
InChIInChI=1S/C21H24N8O/c1-4-5-16(10-14(2)3)29-13-25-18-17(15-11-23-20(22)24-12-15)26-21(27-19(18)29)28-6-8-30-9-7-28/h4-5,10-13H,1,6-9H2,2-3H3,(H2,22,23,24)/b16-5+
InChIKeyUKSJONUTYRBFCD-FZSIALSZSA-N
MW404.48 g/mol
LogP2.70
Rot. Bonds5

About 5-[9-[(3E)-6-methylhepta-1,3,5-trien-4-yl]-2-morpholin-4-ylpurin-6-yl]pyrimidin-2-amine

5-[9-[(3E)-6-methylhepta-1,3,5-trien-4-yl]-2-morpholin-4-ylpurin-6-yl]pyrimidin-2-amine (PubChem CID 143785492) has the molecular formula C21H24N8O and a molecular weight of 404.48 g/mol. Its IUPAC name is 5-[9-[(3E)-6-methylhepta-1,3,5-trien-4-yl]-2-morpholin-4-ylpurin-6-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[9-[(3E)-6-methylhepta-1,3,5-trien-4-yl]-2-morpholin-4-ylpurin-6-yl]pyrimidin-2-amine
PubChem CID143785492
Molecular FormulaC21H24N8O
Molecular Weight404.48 g/mol
Exact Mass404.21
IUPAC Name5-[9-[(3E)-6-methylhepta-1,3,5-trien-4-yl]-2-morpholin-4-ylpurin-6-yl]pyrimidin-2-amine
SMILESC=C/C=C(\C=C(C)C)n1cnc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21
InChIInChI=1S/C21H24N8O/c1-4-5-16(10-14(2)3)29-13-25-18-17(15-11-23-20(22)24-12-15)26-21(27-19(18)29)28-6-8-30-9-7-28/h4-5,10-13H,1,6-9H2,2-3H3,(H2,22,23,24)/b16-5+
InChIKeyUKSJONUTYRBFCD-FZSIALSZSA-N
XLogP2.70
TPSA107.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[9-[(3E)-6-methylhepta-1,3,5-trien-4-yl]-2-morpholin-4-ylpurin-6-yl]pyrimidin-2-amine 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

5-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)pyrimidin-2-amine
CID 70224122
5-(9-benzyl-2-morpholin-4-ylpurin-6-yl)pyrimidin-2-amine
CID 59588823
5-[2-morpholin-4-yl-9-(2-piperazin-1-ylethyl)purin-6-yl]pyrimidin-2-amine
CID 58285250
2-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-N,N-dimethyl-2-oxoacetamide
CID 58285342
1-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]phenyl]ethanol
CID 67221249
[4-[2-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]ethyl]phenyl]-methoxymethanol
CID 143924348
5-[8-methyl-2-morpholin-4-yl-9-(oxolan-3-yl)purin-6-yl]pyrimidin-2-amine
CID 25256167
tert-butyl 4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate
CID 25255762
(2S)-2-amino-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]propan-1-one
CID 58285310
5-[2-morpholin-4-yl-9-(3-piperazin-2-ylpropyl)purin-6-yl]pyrimidin-2-amine
CID 67079929
[(2S)-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl] acetate
CID 58285255
5-(8-cyclopentyloxy-2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)pyrimidin-2-amine
CID 46938046

Frequently Asked Questions

What is the IUPAC name of 5-[9-[(3E)-6-methylhepta-1,3,5-trien-4-yl]-2-morpholin-4-ylpurin-6-yl]pyrimidin-2-amine?
The IUPAC name of 5-[9-[(3E)-6-methylhepta-1,3,5-trien-4-yl]-2-morpholin-4-ylpurin-6-yl]pyrimidin-2-amine (CID 143785492) is 5-[9-[(3E)-6-methylhepta-1,3,5-trien-4-yl]-2-morpholin-4-ylpurin-6-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[9-[(3E)-6-methylhepta-1,3,5-trien-4-yl]-2-morpholin-4-ylpurin-6-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[9-[(3E)-6-methylhepta-1,3,5-trien-4-yl]-2-morpholin-4-ylpurin-6-yl]pyrimidin-2-amine is C=C/C=C(\C=C(C)C)n1cnc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21.
What is the InChIKey of 5-[9-[(3E)-6-methylhepta-1,3,5-trien-4-yl]-2-morpholin-4-ylpurin-6-yl]pyrimidin-2-amine?
The InChIKey is UKSJONUTYRBFCD-FZSIALSZSA-N. The full InChI is InChI=1S/C21H24N8O/c1-4-5-16(10-14(2)3)29-13-25-18-17(15-11-23-20(22)24-12-15)26-21(27-19(18)29)28-6-8-30-9-7-28/h4-5,10-13H,1,6-9H2,2-3H3,(H2,22,23,24)/b16-5+.
What are the key properties of 5-[9-[(3E)-6-methylhepta-1,3,5-trien-4-yl]-2-morpholin-4-ylpurin-6-yl]pyrimidin-2-amine?
5-[9-[(3E)-6-methylhepta-1,3,5-trien-4-yl]-2-morpholin-4-ylpurin-6-yl]pyrimidin-2-amine has a molecular weight of 404.48 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9-[(3E)-6-methylhepta-1,3,5-trien-4-yl]-2-morpholin-4-ylpurin-6-yl]pyrimidin-2-amine is sourced from PubChem (CID 143785492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).