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

C25H33N5O2 — CID 59670385

IUPAC1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)N2CCc3cnc(N4CCN(C5CCC5)CC4)nc3CC2)c1
InChIInChI=1S/C25H33N5O2/c1-32-22-7-2-4-19(16-22)17-24(31)29-10-8-20-18-26-25(27-23(20)9-11-29)30-14-12-28(13-15-30)21-5-3-6-21/h2,4,7,16,18,21H,3,5-6,8-15,17H2,1H3
InChIKeyFPANTOGGVYZZPY-UHFFFAOYSA-N
MW435.57 g/mol
LogP2.33
Rot. Bonds5

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

1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(3-methoxyphenyl)ethanone (PubChem CID 59670385) has the molecular formula C25H33N5O2 and a molecular weight of 435.57 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-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(3-methoxyphenyl)ethanone
PubChem CID59670385
Molecular FormulaC25H33N5O2
Molecular Weight435.57 g/mol
Exact Mass435.26
IUPAC Name1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)N2CCc3cnc(N4CCN(C5CCC5)CC4)nc3CC2)c1
InChIInChI=1S/C25H33N5O2/c1-32-22-7-2-4-19(16-22)17-24(31)29-10-8-20-18-26-25(27-23(20)9-11-29)30-14-12-28(13-15-30)21-5-3-6-21/h2,4,7,16,18,21H,3,5-6,8-15,17H2,1H3
InChIKeyFPANTOGGVYZZPY-UHFFFAOYSA-N
XLogP2.33
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 52.33
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-(3-methoxyphenyl)ethanone 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-[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-ethoxy-3-methoxyphenyl)ethanone
CID 59670097
1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(4-fluorophenyl)ethanone
CID 59670212
1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(2-phenoxyphenyl)ethanone
CID 59670499
1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(2,6-dichlorophenyl)ethanone
CID 59670463
1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-methoxypropan-1-one
CID 59670065
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-naphthalen-2-yloxyethanone
CID 59669981
(E)-1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 59670308
1-[4-[2-(4-cyclobutylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 57442714
[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2,6-dichlorophenyl)methanone
CID 59670363
cyclobutyl-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
CID 59670204

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-methoxyphenyl)ethanone?
The IUPAC name of 1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(3-methoxyphenyl)ethanone (CID 59670385) is 1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(3-methoxyphenyl)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-methoxyphenyl)ethanone?
The canonical SMILES for 1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(3-methoxyphenyl)ethanone is COc1cccc(CC(=O)N2CCc3cnc(N4CCN(C5CCC5)CC4)nc3CC2)c1.
What is the InChIKey of 1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(3-methoxyphenyl)ethanone?
The InChIKey is FPANTOGGVYZZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O2/c1-32-22-7-2-4-19(16-22)17-24(31)29-10-8-20-18-26-25(27-23(20)9-11-29)30-14-12-28(13-15-30)21-5-3-6-21/h2,4,7,16,18,21H,3,5-6,8-15,17H2,1H3.
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-methoxyphenyl)ethanone?
1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(3-methoxyphenyl)ethanone has a molecular weight of 435.57 g/mol, XLogP of 2.33, 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-methoxyphenyl)ethanone is sourced from PubChem (CID 59670385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).