2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbaldehyde;2-ethoxy-1,1,1-trifluoro-3-methylbut-2-ene

C24H36F3N5O2 — CID 143595444

IUPAC2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbaldehyde;2-ethoxy-1,1,1-trifluoro-3-methylbut-2-ene
SMILESCCOC(=C(C)C)C(F)(F)F.O=CN1CCc2cnc(N3CCN(C4CCC4)CC3)nc2CC1
InChIInChI=1S/C17H25N5O.C7H11F3O/c23-13-20-6-4-14-12-18-17(19-16(14)5-7-20)22-10-8-21(9-11-22)15-2-1-3-15;1-4-11-6(5(2)3)7(8,9)10/h12-13,15H,1-11H2;4H2,1-3H3
InChIKeyGRNDDHYEDUQHRH-UHFFFAOYSA-N
MW483.58 g/mol
LogP3.59
Rot. Bonds5

About 2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbaldehyde;2-ethoxy-1,1,1-trifluoro-3-methylbut-2-ene

2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbaldehyde;2-ethoxy-1,1,1-trifluoro-3-methylbut-2-ene (PubChem CID 143595444) has the molecular formula C24H36F3N5O2 and a molecular weight of 483.58 g/mol. Its IUPAC name is 2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbaldehyde;2-ethoxy-1,1,1-trifluoro-3-methylbut-2-ene.

Molecular Properties

Compound Name2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbaldehyde;2-ethoxy-1,1,1-trifluoro-3-methylbut-2-ene
PubChem CID143595444
Molecular FormulaC24H36F3N5O2
Molecular Weight483.58 g/mol
Exact Mass483.28
IUPAC Name2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbaldehyde;2-ethoxy-1,1,1-trifluoro-3-methylbut-2-ene
SMILESCCOC(=C(C)C)C(F)(F)F.O=CN1CCc2cnc(N3CCN(C4CCC4)CC3)nc2CC1
InChIInChI=1S/C17H25N5O.C7H11F3O/c23-13-20-6-4-14-12-18-17(19-16(14)5-7-20)22-10-8-21(9-11-22)15-2-1-3-15;1-4-11-6(5(2)3)7(8,9)10/h12-13,15H,1-11H2;4H2,1-3H3
InChIKeyGRNDDHYEDUQHRH-UHFFFAOYSA-N
XLogP3.59
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbaldehyde;2-ethoxy-1,1,1-trifluoro-3-methylbut-2-ene?
The IUPAC name of 2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbaldehyde;2-ethoxy-1,1,1-trifluoro-3-methylbut-2-ene (CID 143595444) is 2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbaldehyde;2-ethoxy-1,1,1-trifluoro-3-methylbut-2-ene.
What is the SMILES notation for 2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbaldehyde;2-ethoxy-1,1,1-trifluoro-3-methylbut-2-ene?
The canonical SMILES for 2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbaldehyde;2-ethoxy-1,1,1-trifluoro-3-methylbut-2-ene is CCOC(=C(C)C)C(F)(F)F.O=CN1CCc2cnc(N3CCN(C4CCC4)CC3)nc2CC1.
What is the InChIKey of 2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbaldehyde;2-ethoxy-1,1,1-trifluoro-3-methylbut-2-ene?
The InChIKey is GRNDDHYEDUQHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O.C7H11F3O/c23-13-20-6-4-14-12-18-17(19-16(14)5-7-20)22-10-8-21(9-11-22)15-2-1-3-15;1-4-11-6(5(2)3)7(8,9)10/h12-13,15H,1-11H2;4H2,1-3H3.
What are the key properties of 2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbaldehyde;2-ethoxy-1,1,1-trifluoro-3-methylbut-2-ene?
2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbaldehyde;2-ethoxy-1,1,1-trifluoro-3-methylbut-2-ene has a molecular weight of 483.58 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbaldehyde;2-ethoxy-1,1,1-trifluoro-3-methylbut-2-ene is sourced from PubChem (CID 143595444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).