1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-naphthalen-2-yloxyethanone

C28H33N5O2 — CID 59669981

IUPAC1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-naphthalen-2-yloxyethanone
SMILESO=C(COc1ccc2ccccc2c1)N1CCc2cnc(N3CCN(C4CCC4)CC3)nc2CC1
InChIInChI=1S/C28H33N5O2/c34-27(20-35-25-9-8-21-4-1-2-5-22(21)18-25)32-12-10-23-19-29-28(30-26(23)11-13-32)33-16-14-31(15-17-33)24-6-3-7-24/h1-2,4-5,8-9,18-19,24H,3,6-7,10-17,20H2
InChIKeyXIYNPXKRKQONJU-UHFFFAOYSA-N
MW471.61 g/mol
LogP3.31
Rot. Bonds5

About 1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-naphthalen-2-yloxyethanone

1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-naphthalen-2-yloxyethanone (PubChem CID 59669981) has the molecular formula C28H33N5O2 and a molecular weight of 471.61 g/mol. Its IUPAC name is 1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-naphthalen-2-yloxyethanone.

Molecular Properties

Compound Name1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-naphthalen-2-yloxyethanone
PubChem CID59669981
Molecular FormulaC28H33N5O2
Molecular Weight471.61 g/mol
Exact Mass471.26
IUPAC Name1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-naphthalen-2-yloxyethanone
SMILESO=C(COc1ccc2ccccc2c1)N1CCc2cnc(N3CCN(C4CCC4)CC3)nc2CC1
InChIInChI=1S/C28H33N5O2/c34-27(20-35-25-9-8-21-4-1-2-5-22(21)18-25)32-12-10-23-19-29-28(30-26(23)11-13-32)33-16-14-31(15-17-33)24-6-3-7-24/h1-2,4-5,8-9,18-19,24H,3,6-7,10-17,20H2
InChIKeyXIYNPXKRKQONJU-UHFFFAOYSA-N
XLogP3.31
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-naphthalen-2-yloxyethanone with MolForge

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Related Compounds

1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(2-phenoxyphenyl)ethanone
CID 59670499
2-(2-chlorophenyl)-1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone
CID 59670372
1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(3-methoxyphenyl)ethanone
CID 59670385
1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-methoxypropan-1-one
CID 59670065
1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(2,6-dichlorophenyl)ethanone
CID 59670463
cyclobutyl-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
CID 59670204
1-(4-cyclopentylpiperazin-1-yl)-2-naphthalen-2-yloxyethanone;oxalic acid
CID 2880120
1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone
CID 59670424
1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-fluorophenyl)ethanone
CID 59670212
[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyridin-2-ylmethanone
CID 59670038
(E)-1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(4-phenylphenyl)prop-2-en-1-one
CID 59670235
[2-(4-cyclobutylpiperazin-1-yl)-6,8,9,10-tetrahydro-5H-pyrimido[5,4-d]azocin-7-yl]-(2-phenylphenyl)methanone
CID 143595587

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-naphthalen-2-yloxyethanone?
The IUPAC name of 1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-naphthalen-2-yloxyethanone (CID 59669981) is 1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-naphthalen-2-yloxyethanone.
What is the SMILES notation for 1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-naphthalen-2-yloxyethanone?
The canonical SMILES for 1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-naphthalen-2-yloxyethanone is O=C(COc1ccc2ccccc2c1)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-naphthalen-2-yloxyethanone?
The InChIKey is XIYNPXKRKQONJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O2/c34-27(20-35-25-9-8-21-4-1-2-5-22(21)18-25)32-12-10-23-19-29-28(30-26(23)11-13-32)33-16-14-31(15-17-33)24-6-3-7-24/h1-2,4-5,8-9,18-19,24H,3,6-7,10-17,20H2.
What are the key properties of 1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-naphthalen-2-yloxyethanone?
1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-naphthalen-2-yloxyethanone has a molecular weight of 471.61 g/mol, XLogP of 3.31, 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-naphthalen-2-yloxyethanone is sourced from PubChem (CID 59669981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).