1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone

C25H30F3N5O2 — CID 59670424

IUPAC1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone
SMILESO=C(Cc1cccc(OC(F)(F)F)c1)N1CCc2cnc(N3CCN(C4CCC4)CC3)nc2CC1
InChIInChI=1S/C25H30F3N5O2/c26-25(27,28)35-21-6-1-3-18(15-21)16-23(34)32-9-7-19-17-29-24(30-22(19)8-10-32)33-13-11-31(12-14-33)20-4-2-5-20/h1,3,6,15,17,20H,2,4-5,7-14,16H2
InChIKeyAKPMXUQVPLFBPI-UHFFFAOYSA-N
MW489.54 g/mol
LogP3.22
Rot. Bonds5

About 1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone

1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone (PubChem CID 59670424) has the molecular formula C25H30F3N5O2 and a molecular weight of 489.54 g/mol. Its IUPAC name is 1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone
PubChem CID59670424
Molecular FormulaC25H30F3N5O2
Molecular Weight489.54 g/mol
Exact Mass489.24
IUPAC Name1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone
SMILESO=C(Cc1cccc(OC(F)(F)F)c1)N1CCc2cnc(N3CCN(C4CCC4)CC3)nc2CC1
InChIInChI=1S/C25H30F3N5O2/c26-25(27,28)35-21-6-1-3-18(15-21)16-23(34)32-9-7-19-17-29-24(30-22(19)8-10-32)33-13-11-31(12-14-33)20-4-2-5-20/h1,3,6,15,17,20H,2,4-5,7-14,16H2
InChIKeyAKPMXUQVPLFBPI-UHFFFAOYSA-N
XLogP3.22
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone (CID 59670424) is 1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone is O=C(Cc1cccc(OC(F)(F)F)c1)N1CCc2cnc(N3CCN(C4CCC4)CC3)nc2CC1.
What is the InChIKey of 1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is AKPMXUQVPLFBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N5O2/c26-25(27,28)35-21-6-1-3-18(15-21)16-23(34)32-9-7-19-17-29-24(30-22(19)8-10-32)33-13-11-31(12-14-33)20-4-2-5-20/h1,3,6,15,17,20H,2,4-5,7-14,16H2.
What are the key properties of 1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone?
1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 489.54 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 59670424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).