4-[(3E,5Z)-3-[(2-aminopyrimidin-4-yl)methoxy]hepta-1,3,5-trien-2-yl]-N-(5-tert-butyl-1,3,4-oxadiazol-2-yl)piperazine-1-carboxamide

C23H32N8O3 — CID 88565061

IUPAC4-[(3E,5Z)-3-[(2-aminopyrimidin-4-yl)methoxy]hepta-1,3,5-trien-2-yl]-N-(5-tert-butyl-1,3,4-oxadiazol-2-yl)piperazine-1-carboxamide
SMILESC=C(/C(=C\C=C/C)OCc1ccnc(N)n1)N1CCN(C(=O)Nc2nnc(C(C)(C)C)o2)CC1
InChIInChI=1S/C23H32N8O3/c1-6-7-8-18(33-15-17-9-10-25-20(24)26-17)16(2)30-11-13-31(14-12-30)22(32)27-21-29-28-19(34-21)23(3,4)5/h6-10H,2,11-15H2,1,3-5H3,(H2,24,25,26)(H,27,29,32)/b7-6-,18-8+
InChIKeyIJNWUXNZKHWYMH-FWNKGETMSA-N
MW468.56 g/mol
LogP3.08
Rot. Bonds7

About 4-[(3E,5Z)-3-[(2-aminopyrimidin-4-yl)methoxy]hepta-1,3,5-trien-2-yl]-N-(5-tert-butyl-1,3,4-oxadiazol-2-yl)piperazine-1-carboxamide

4-[(3E,5Z)-3-[(2-aminopyrimidin-4-yl)methoxy]hepta-1,3,5-trien-2-yl]-N-(5-tert-butyl-1,3,4-oxadiazol-2-yl)piperazine-1-carboxamide (PubChem CID 88565061) has the molecular formula C23H32N8O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is 4-[(3E,5Z)-3-[(2-aminopyrimidin-4-yl)methoxy]hepta-1,3,5-trien-2-yl]-N-(5-tert-butyl-1,3,4-oxadiazol-2-yl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(3E,5Z)-3-[(2-aminopyrimidin-4-yl)methoxy]hepta-1,3,5-trien-2-yl]-N-(5-tert-butyl-1,3,4-oxadiazol-2-yl)piperazine-1-carboxamide
PubChem CID88565061
Molecular FormulaC23H32N8O3
Molecular Weight468.56 g/mol
Exact Mass468.26
IUPAC Name4-[(3E,5Z)-3-[(2-aminopyrimidin-4-yl)methoxy]hepta-1,3,5-trien-2-yl]-N-(5-tert-butyl-1,3,4-oxadiazol-2-yl)piperazine-1-carboxamide
SMILESC=C(/C(=C\C=C/C)OCc1ccnc(N)n1)N1CCN(C(=O)Nc2nnc(C(C)(C)C)o2)CC1
InChIInChI=1S/C23H32N8O3/c1-6-7-8-18(33-15-17-9-10-25-20(24)26-17)16(2)30-11-13-31(14-12-30)22(32)27-21-29-28-19(34-21)23(3,4)5/h6-10H,2,11-15H2,1,3-5H3,(H2,24,25,26)(H,27,29,32)/b7-6-,18-8+
InChIKeyIJNWUXNZKHWYMH-FWNKGETMSA-N
XLogP3.08
TPSA135.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-[(3E,5Z)-3-[(2-aminopyrimidin-4-yl)methoxy]hepta-1,3,5-trien-2-yl]-N-(5-tert-butyl-1,3,4-oxadiazol-2-yl)piperazine-1-carboxamide with MolForge

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Related Compounds

4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-(5-tert-butylpyridazin-3-yl)piperazine-1-carboxamide
CID 57335388
4-[3-[(2-aminopyrimidin-4-yl)methoxy]-6-chloro-2-pyridinyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 59013781
4-[3-[2-(2-aminopyrimidin-4-yl)ethyl]-2-pyridinyl]-N-(3-tert-butylphenyl)piperazine-1-carboxamide
CID 67511128
4-[4-[(2-aminopyrimidin-4-yl)methoxy]-1,2,5-thiadiazol-3-yl]-N-[3-ethyl-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 59013787
4-[3-[(2-aminopyrimidin-4-yl)methoxy]-2-pyridinyl]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperazine-1-carboxamide
CID 57335957
ethyl 4-(quinoxalin-6-ylcarbamoyl)piperazine-1-carboxylate
CID 798084
N-(4-tert-butylphenyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 108884869
N-(4-aminophenyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 62967404
methyl 4-[(4-tert-butylphenyl)carbamoyl]piperazine-1-carboxylate
CID 108884940
ethyl 4-[2-(tert-butylamino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112897885
N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]morpholine-4-carboxamide
CID 47041273
4-(2-aminopyrimidin-4-yl)-N-[5-methyl-2-(3-methylbutyl)pyrazol-3-yl]piperidine-1-carboxamide
CID 118779305

Frequently Asked Questions

What is the IUPAC name of 4-[(3E,5Z)-3-[(2-aminopyrimidin-4-yl)methoxy]hepta-1,3,5-trien-2-yl]-N-(5-tert-butyl-1,3,4-oxadiazol-2-yl)piperazine-1-carboxamide?
The IUPAC name of 4-[(3E,5Z)-3-[(2-aminopyrimidin-4-yl)methoxy]hepta-1,3,5-trien-2-yl]-N-(5-tert-butyl-1,3,4-oxadiazol-2-yl)piperazine-1-carboxamide (CID 88565061) is 4-[(3E,5Z)-3-[(2-aminopyrimidin-4-yl)methoxy]hepta-1,3,5-trien-2-yl]-N-(5-tert-butyl-1,3,4-oxadiazol-2-yl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[(3E,5Z)-3-[(2-aminopyrimidin-4-yl)methoxy]hepta-1,3,5-trien-2-yl]-N-(5-tert-butyl-1,3,4-oxadiazol-2-yl)piperazine-1-carboxamide?
The canonical SMILES for 4-[(3E,5Z)-3-[(2-aminopyrimidin-4-yl)methoxy]hepta-1,3,5-trien-2-yl]-N-(5-tert-butyl-1,3,4-oxadiazol-2-yl)piperazine-1-carboxamide is C=C(/C(=C\C=C/C)OCc1ccnc(N)n1)N1CCN(C(=O)Nc2nnc(C(C)(C)C)o2)CC1.
What is the InChIKey of 4-[(3E,5Z)-3-[(2-aminopyrimidin-4-yl)methoxy]hepta-1,3,5-trien-2-yl]-N-(5-tert-butyl-1,3,4-oxadiazol-2-yl)piperazine-1-carboxamide?
The InChIKey is IJNWUXNZKHWYMH-FWNKGETMSA-N. The full InChI is InChI=1S/C23H32N8O3/c1-6-7-8-18(33-15-17-9-10-25-20(24)26-17)16(2)30-11-13-31(14-12-30)22(32)27-21-29-28-19(34-21)23(3,4)5/h6-10H,2,11-15H2,1,3-5H3,(H2,24,25,26)(H,27,29,32)/b7-6-,18-8+.
What are the key properties of 4-[(3E,5Z)-3-[(2-aminopyrimidin-4-yl)methoxy]hepta-1,3,5-trien-2-yl]-N-(5-tert-butyl-1,3,4-oxadiazol-2-yl)piperazine-1-carboxamide?
4-[(3E,5Z)-3-[(2-aminopyrimidin-4-yl)methoxy]hepta-1,3,5-trien-2-yl]-N-(5-tert-butyl-1,3,4-oxadiazol-2-yl)piperazine-1-carboxamide has a molecular weight of 468.56 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E,5Z)-3-[(2-aminopyrimidin-4-yl)methoxy]hepta-1,3,5-trien-2-yl]-N-(5-tert-butyl-1,3,4-oxadiazol-2-yl)piperazine-1-carboxamide is sourced from PubChem (CID 88565061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).